1) The document discusses states of matter, specifically liquids and solids. It provides questions and answers about their properties and phase changes.
2) Key topics covered include the properties of liquids vs solids, phase changes like melting, freezing, vaporization and sublimation, and vapor pressure.
3) Questions assess understanding of these concepts, such as defining boiling point, calculating heat of phase changes, and determining vapor pressure based on temperature.
Dr. Robert Craig is currently an organic chemistry lecturer and lab instructor at Wagner College. He has over 20 years of experience teaching chemistry at the community college and university level. His areas of expertise include organic chemistry, analytical chemistry, NMR, chromatography, and spectroscopy. He holds a PhD in Analytical/Physical Chemistry and Education from the CUNY Graduate Center and is a member of the scientific honor society Sigma Xi.
The document appears to be a log of molecular structure drawings and modifications, with titles indicating iterative adjustments to structures labeled as molecules 72 and 73, including additions and removals of oxygen and hydrogen atoms as well as labeling variations over multiple attempts.
This document contains multiple choice questions about solutions and solubility. It covers topics such as:
- The definitions of solvent, solute, and solution
- Factors that affect solubility, such as temperature, pressure, and intermolecular forces
- Types of solutions like saturated, unsaturated, and supersaturated solutions
- Henry's law and how gas solubility relates to pressure and temperature
1) The Diels-Alder reaction is a versatile synthetic route for creating cyclic compounds that was discovered in the 1930s by Diels and Alder.
2) This experiment uses a Diels-Alder reaction between 2,4-hexadien-1-ol and maleic anhydride to form an intermediate product containing a cyclic anhydride and hydroxyl group, which then undergoes an intramolecular reaction to form the final product all cis-1,3,3a,4,5,7a-Hexahydro-5-methyl-3-oxo-4-isobenzofuran-carboxylic acid.
3) Thin layer chromatography
Aaa qualitative and dft analysis of endiynes for isha slideshareDr Robert Craig PhD
1) Students used computational methods like DFT and Gaussian 09 to study the molecule 8,10,11 trihydroxy- 9- oxoBicyclo(7:2:2)undec 2- yne,4-ene,6-yne (C11H5O4).
2) Calculated properties like geometry, vibrational frequencies, and NMR spectra were compared to literature values and experiments to analyze the molecule.
3) The FT-IR, Raman, and NMR spectra were calculated using different basis sets and methods and compared to experimental spectra obtained to help in assignment.
1) The document discusses states of matter, specifically liquids and solids. It provides questions and answers about their properties and phase changes.
2) Key topics covered include the properties of liquids vs solids, phase changes like melting, freezing, vaporization and sublimation, and vapor pressure.
3) Questions assess understanding of these concepts, such as defining boiling point, calculating heat of phase changes, and determining vapor pressure based on temperature.
Dr. Robert Craig is currently an organic chemistry lecturer and lab instructor at Wagner College. He has over 20 years of experience teaching chemistry at the community college and university level. His areas of expertise include organic chemistry, analytical chemistry, NMR, chromatography, and spectroscopy. He holds a PhD in Analytical/Physical Chemistry and Education from the CUNY Graduate Center and is a member of the scientific honor society Sigma Xi.
The document appears to be a log of molecular structure drawings and modifications, with titles indicating iterative adjustments to structures labeled as molecules 72 and 73, including additions and removals of oxygen and hydrogen atoms as well as labeling variations over multiple attempts.
This document contains multiple choice questions about solutions and solubility. It covers topics such as:
- The definitions of solvent, solute, and solution
- Factors that affect solubility, such as temperature, pressure, and intermolecular forces
- Types of solutions like saturated, unsaturated, and supersaturated solutions
- Henry's law and how gas solubility relates to pressure and temperature
1) The Diels-Alder reaction is a versatile synthetic route for creating cyclic compounds that was discovered in the 1930s by Diels and Alder.
2) This experiment uses a Diels-Alder reaction between 2,4-hexadien-1-ol and maleic anhydride to form an intermediate product containing a cyclic anhydride and hydroxyl group, which then undergoes an intramolecular reaction to form the final product all cis-1,3,3a,4,5,7a-Hexahydro-5-methyl-3-oxo-4-isobenzofuran-carboxylic acid.
3) Thin layer chromatography
Aaa qualitative and dft analysis of endiynes for isha slideshareDr Robert Craig PhD
1) Students used computational methods like DFT and Gaussian 09 to study the molecule 8,10,11 trihydroxy- 9- oxoBicyclo(7:2:2)undec 2- yne,4-ene,6-yne (C11H5O4).
2) Calculated properties like geometry, vibrational frequencies, and NMR spectra were compared to literature values and experiments to analyze the molecule.
3) The FT-IR, Raman, and NMR spectra were calculated using different basis sets and methods and compared to experimental spectra obtained to help in assignment.
TAs and adjunct instructors at the College of Staten Island have responsibilities for laboratory courses that include:
1) Attending pre-course sessions with course leaders to review teaching strategies, grading, and safety.
2) Monitoring student progress during experiments, advising on proper technique, and ensuring safety procedures are followed.
3) Keeping accurate records of student attendance and assignments and returning the laboratory to clean condition after each session.
Second order perturbation theory analysis of fock matrix in nbo basis for mol...Dr Robert Craig PhD
This document summarizes the qualitative analysis of endiynes and enyne-allenes using Maestro and Gaussian 09. It describes the second order perturbation theory analysis of the Fock matrix in NBO basis for molecule 73 at the B3LYP/6-31+G(d,p) level of theory. The analysis identifies various donor-acceptor interactions between pi and sigma bonds in the C9-C10 region and the C13-C15 region of the molecule.
This document outlines an activity to teach students about wastewater treatment systems. Students will view videos and use an interactive model to learn the various components of a wastewater collection and treatment system. They will learn about preliminary treatment, secondary treatment, final treatment, and solids processing. The goals are for students to understand key vocabulary, grasp the design of wastewater treatment plants, and be able to explain the different parts of the system. As an assessment, students will fill out a handout describing the treatment stages. The lesson addresses state science standards on analysis, inquiry, and understanding physical systems.
SD1 collects and treats wastewater for over 340,000 people across 33 communities in northern Kentucky. It operates and maintains over 1,580 miles of wastewater collection pipes and 129 pump stations. The wastewater undergoes treatment processes at SD1's two major water reclamation facilities and four smaller plants to remove pollutants before the treated effluent is returned clean to the Ohio River. On average, SD1 prevents 63,000 pounds of waste from entering the river daily through its wastewater treatment services.
This document outlines the activities and goals for a lesson on wastewater treatment systems. Students will generate a website list and complete a web quest to learn about wastewater treatment. They will view videos about wastewater plant design to understand the various parts of a wastewater system using appropriate vocabulary. The lesson addresses New York state science standards on analysis, inquiry, and design. Students will use an interactive model and presentations to learn about wastewater collection, treatment components, and the treatment process. They will complete a handout to assess their understanding of preliminary treatment, secondary treatment, final treatment, solids processing, BOD5, and TSS.
The document summarizes the results of a qualitative analysis of an endiyne compound using Maestro and Gaussian 09 software. It reports harmonic frequencies, infrared intensities, reduced masses, and force constants calculated for the compound. The analysis identified 12 C-H in-plane and 6 C-H out-of-plane bending vibrations within expected ranges. Strong bands were predicted at 1620 cm-1 (IR) and 1626 cm-1 (Raman) associated with C=C stretching. C-H stretching vibrations were calculated to occur above 3000 cm-1.
This document contains the coordinates and atom types for a molecule containing carbon, hydrogen, oxygen, and nitrogen atoms. It also includes information on the computational method used (B3LYP/6-31G(d)) and indicates that a population analysis was performed.
A single-point energy calculation and harmonic vibrational analysis was performed on a C12H9 molecule using the Hartree-Fock method with the STO-3G basis set. The calculation yielded a total energy of -284877.63 kcal/mol and determined that the program terminated normally.
This document summarizes the results of a single-point energy calculation on a molecule containing 57 atoms using the Hartree-Fock method with the STO-3G basis set. The calculation yielded a total energy of -1155477.66 kcal/mol. The charges were also calculated using Mulliken and Lowdin population analyses.
This document contains atomic coordinates for a molecular structure containing hydrogen, carbon, and oxygen atoms. It specifies the x, y, and z coordinates for each atom in the structure and indicates that a frequency calculation was performed at the HF/6-31G level of theory on the optimized geometry.
This script runs a Gaussian 09 computational chemistry job using 2 CPUs on a single compute node. It sets up the environment, runs the methane2.input input file in Gaussian 09 using the allocated resources of 2 CPUs and a portion of the node's memory and disk space, then cleans up the scratch directory.
The document discusses various topics related to solutions, including:
- Types of solutions such as gaseous, liquid, and solid solutions. A solution has a solute and solvent.
- Solubility and how it is affected by temperature, with most solubility increasing with temperature except for some compounds.
- Henry's law which states that gas solubility increases with pressure.
- Colligative properties of solutions such as vapor pressure lowering, boiling point elevation, and freezing point depression.
Students analyzed an enediyne compound, C11H5O4, using computational chemistry methods like DFT and various spectroscopic techniques. The FT-NMR (1H and 13C) and FT-Raman spectra were obtained and compared to literature values. DFT calculations using B3LYP, MP2, and RHF methods helped students understand the vibrational modes, NMR chemical shifts, and frontier molecular orbitals like HOMO and LUMO of the compound. Experimental UV-Vis and FT-IR spectra were also collected and analyzed. The computational results provided insight into the structural properties and reactivity of this biologically relevant enediyne compound.
Robert was emailed an organic lab syllabus for two sections he will be teaching - CH 211 L section 2 on Mondays from 1-4pm and CH 211 L section 3 on Thursdays from 1-4pm. Marisa also followed up with the director of HR to schedule an August 4th meeting and will update Robert on her response. The email was forwarded from a printer/scanner on the first floor of Megerle hall at Wagner College.
This document summarizes the three stages of sewage treatment - primary, secondary, and tertiary. It describes the processes that occur at each stage. Primary treatment involves settling and removal of solids. Secondary treatment uses microorganisms to remove dissolved and suspended biological matter. Tertiary treatment provides additional treatment to allow wastewater discharge into sensitive ecosystems. The document also provides details about various pretreatment processes like screening, grit removal, and flow equalization that occur before primary treatment.
This document contains questions and exercises related to Chapter 9 of Intermediate Accounting, which covers additional inventory valuation issues such as lower-of-cost-or-market, net realizable value, relative sales value, purchase commitments, gross profit method, retail inventory method, and LIFO retail methods. The questions are either true-false, multiple choice, computational, or problems and are aimed at testing the reader's understanding of inventory accounting concepts and ability to perform related calculations.
This document contains a biology passage and 43 multiple choice questions about the passage content. The questions cover topics like DNA base percentages, population graphs of predator-prey relationships, cell structures, aquatic ecosystem oxygen levels, food webs, mercury levels in fish, laboratory processes, human transport systems, and information about a new bird flu virus. For each question, the correct multiple choice answer is provided, along with short explanations for some answers.
This document contains an astronomy homework assignment with multiple choice questions about the phases of the Moon and the scale of planetary orbits. It includes diagrams of the Moon at different positions in its orbit around Earth and asks the student to rank the Moon's appearance in terms of the illuminated area visible from Earth. The homework aims to test the student's understanding of the relative positions of Earth, the Sun and Moon and how this determines what lunar phase we see from Earth.
1) The document describes a ranking task that orders major events in the history of the universe from longest ago to most recent. It then provides context about the "cosmic calendar" that compresses the 14 billion year history of the universe into a single calendar year.
2) On the cosmic calendar, the Big Bang occurred at the start of the year on January 1st, approximately 14 billion years ago.
3) Earth formed in early September on the calendar, around 4.5 billion years ago.
TAs and adjunct instructors at the College of Staten Island have responsibilities for laboratory courses that include:
1) Attending pre-course sessions with course leaders to review teaching strategies, grading, and safety.
2) Monitoring student progress during experiments, advising on proper technique, and ensuring safety procedures are followed.
3) Keeping accurate records of student attendance and assignments and returning the laboratory to clean condition after each session.
Second order perturbation theory analysis of fock matrix in nbo basis for mol...Dr Robert Craig PhD
This document summarizes the qualitative analysis of endiynes and enyne-allenes using Maestro and Gaussian 09. It describes the second order perturbation theory analysis of the Fock matrix in NBO basis for molecule 73 at the B3LYP/6-31+G(d,p) level of theory. The analysis identifies various donor-acceptor interactions between pi and sigma bonds in the C9-C10 region and the C13-C15 region of the molecule.
This document outlines an activity to teach students about wastewater treatment systems. Students will view videos and use an interactive model to learn the various components of a wastewater collection and treatment system. They will learn about preliminary treatment, secondary treatment, final treatment, and solids processing. The goals are for students to understand key vocabulary, grasp the design of wastewater treatment plants, and be able to explain the different parts of the system. As an assessment, students will fill out a handout describing the treatment stages. The lesson addresses state science standards on analysis, inquiry, and understanding physical systems.
SD1 collects and treats wastewater for over 340,000 people across 33 communities in northern Kentucky. It operates and maintains over 1,580 miles of wastewater collection pipes and 129 pump stations. The wastewater undergoes treatment processes at SD1's two major water reclamation facilities and four smaller plants to remove pollutants before the treated effluent is returned clean to the Ohio River. On average, SD1 prevents 63,000 pounds of waste from entering the river daily through its wastewater treatment services.
This document outlines the activities and goals for a lesson on wastewater treatment systems. Students will generate a website list and complete a web quest to learn about wastewater treatment. They will view videos about wastewater plant design to understand the various parts of a wastewater system using appropriate vocabulary. The lesson addresses New York state science standards on analysis, inquiry, and design. Students will use an interactive model and presentations to learn about wastewater collection, treatment components, and the treatment process. They will complete a handout to assess their understanding of preliminary treatment, secondary treatment, final treatment, solids processing, BOD5, and TSS.
The document summarizes the results of a qualitative analysis of an endiyne compound using Maestro and Gaussian 09 software. It reports harmonic frequencies, infrared intensities, reduced masses, and force constants calculated for the compound. The analysis identified 12 C-H in-plane and 6 C-H out-of-plane bending vibrations within expected ranges. Strong bands were predicted at 1620 cm-1 (IR) and 1626 cm-1 (Raman) associated with C=C stretching. C-H stretching vibrations were calculated to occur above 3000 cm-1.
This document contains the coordinates and atom types for a molecule containing carbon, hydrogen, oxygen, and nitrogen atoms. It also includes information on the computational method used (B3LYP/6-31G(d)) and indicates that a population analysis was performed.
A single-point energy calculation and harmonic vibrational analysis was performed on a C12H9 molecule using the Hartree-Fock method with the STO-3G basis set. The calculation yielded a total energy of -284877.63 kcal/mol and determined that the program terminated normally.
This document summarizes the results of a single-point energy calculation on a molecule containing 57 atoms using the Hartree-Fock method with the STO-3G basis set. The calculation yielded a total energy of -1155477.66 kcal/mol. The charges were also calculated using Mulliken and Lowdin population analyses.
This document contains atomic coordinates for a molecular structure containing hydrogen, carbon, and oxygen atoms. It specifies the x, y, and z coordinates for each atom in the structure and indicates that a frequency calculation was performed at the HF/6-31G level of theory on the optimized geometry.
This script runs a Gaussian 09 computational chemistry job using 2 CPUs on a single compute node. It sets up the environment, runs the methane2.input input file in Gaussian 09 using the allocated resources of 2 CPUs and a portion of the node's memory and disk space, then cleans up the scratch directory.
The document discusses various topics related to solutions, including:
- Types of solutions such as gaseous, liquid, and solid solutions. A solution has a solute and solvent.
- Solubility and how it is affected by temperature, with most solubility increasing with temperature except for some compounds.
- Henry's law which states that gas solubility increases with pressure.
- Colligative properties of solutions such as vapor pressure lowering, boiling point elevation, and freezing point depression.
Students analyzed an enediyne compound, C11H5O4, using computational chemistry methods like DFT and various spectroscopic techniques. The FT-NMR (1H and 13C) and FT-Raman spectra were obtained and compared to literature values. DFT calculations using B3LYP, MP2, and RHF methods helped students understand the vibrational modes, NMR chemical shifts, and frontier molecular orbitals like HOMO and LUMO of the compound. Experimental UV-Vis and FT-IR spectra were also collected and analyzed. The computational results provided insight into the structural properties and reactivity of this biologically relevant enediyne compound.
Robert was emailed an organic lab syllabus for two sections he will be teaching - CH 211 L section 2 on Mondays from 1-4pm and CH 211 L section 3 on Thursdays from 1-4pm. Marisa also followed up with the director of HR to schedule an August 4th meeting and will update Robert on her response. The email was forwarded from a printer/scanner on the first floor of Megerle hall at Wagner College.
This document summarizes the three stages of sewage treatment - primary, secondary, and tertiary. It describes the processes that occur at each stage. Primary treatment involves settling and removal of solids. Secondary treatment uses microorganisms to remove dissolved and suspended biological matter. Tertiary treatment provides additional treatment to allow wastewater discharge into sensitive ecosystems. The document also provides details about various pretreatment processes like screening, grit removal, and flow equalization that occur before primary treatment.
This document contains questions and exercises related to Chapter 9 of Intermediate Accounting, which covers additional inventory valuation issues such as lower-of-cost-or-market, net realizable value, relative sales value, purchase commitments, gross profit method, retail inventory method, and LIFO retail methods. The questions are either true-false, multiple choice, computational, or problems and are aimed at testing the reader's understanding of inventory accounting concepts and ability to perform related calculations.
This document contains a biology passage and 43 multiple choice questions about the passage content. The questions cover topics like DNA base percentages, population graphs of predator-prey relationships, cell structures, aquatic ecosystem oxygen levels, food webs, mercury levels in fish, laboratory processes, human transport systems, and information about a new bird flu virus. For each question, the correct multiple choice answer is provided, along with short explanations for some answers.
This document contains an astronomy homework assignment with multiple choice questions about the phases of the Moon and the scale of planetary orbits. It includes diagrams of the Moon at different positions in its orbit around Earth and asks the student to rank the Moon's appearance in terms of the illuminated area visible from Earth. The homework aims to test the student's understanding of the relative positions of Earth, the Sun and Moon and how this determines what lunar phase we see from Earth.
1) The document describes a ranking task that orders major events in the history of the universe from longest ago to most recent. It then provides context about the "cosmic calendar" that compresses the 14 billion year history of the universe into a single calendar year.
2) On the cosmic calendar, the Big Bang occurred at the start of the year on January 1st, approximately 14 billion years ago.
3) Earth formed in early September on the calendar, around 4.5 billion years ago.
The document discusses the moon's orbit around Earth and how it became synchronous. Originally, the moon rotated faster than it revolved around Earth, so different sides were visible from Earth over time. However, now the moon's rotation is synchronized exactly with its orbital period, so the same face always points towards Earth. We can only see the far side of the moon from photographs taken by spacecraft that have traveled to the other side.
This document provides an overview of celestial motions as seen from Earth. It defines key celestial concepts like the celestial sphere, zenith, horizon, and celestial poles. It describes how the apparent motions of celestial objects differ depending on an observer's latitude on Earth. The Sun's annual path against the background stars is called the ecliptic. The document aims to explain how humans developed an understanding of Earth's place in the universe by observing celestial motions.
This document does not contain any text to summarize. It appears to contain only repeated images without any context or explanation. The document consists solely of images without any accompanying text or context to understand the purpose or meaning of the images.
- Ancient astronomers initially constructed a model that placed Earth at the center of the universe, with all other objects orbiting around it. This was known as the geocentric model.
- Over time, as better instruments allowed for more detailed observations, this model could no longer explain all the observed facts about planetary motion.
- A new heliocentric model, placing the Sun at the center, was proposed and eventually accepted because it fit the experimental evidence better. This shows how scientific models evolve as new evidence is obtained through observation.
This document provides an overview of astronomy and the scientific method. It discusses:
1) Astronomy as the study of objects beyond Earth and how they interact, with the goal of organizing our understanding of the universe's history.
2) The scientific method as a process of making observations, developing hypotheses, and testing them through experiments or further observations. Hypotheses must be falsifiable to be scientific.
3) Scientific laws as consistent rules that describe natural phenomena, allowing our understanding to be applied universally throughout the universe. Laws are subject to revision with new evidence.
5Page43 how to classify stars parkslope heard from Annie.pdfDr Robert Craig PhD
This document discusses the spectral classification of stars. It explains that the advent of the spectroscope in the 1800s allowed astronomers to classify stars according to their spectral similarities. Originally there were 26 classes, but now there are 7 major classes - O, B, A, F, G, K, M - representing decreasing temperatures from 30,000 K to 3,000 K. Three problems are presented: 1) sorting 5 stellar spectra by closest match to standard spectra, 2) noting how spectral lines change with temperature, and 3) identifying which spectral types are missing from the sample.
This lab involves graphing the motion of people moving between positions. Students will record the time it takes a teacher or classmate to reach cones spaced 20 meters apart on a 100-meter track. They will create a position vs. time graph and calculate average velocities for each track segment. Students will then record each other performing different motions (walking, jogging, etc.) between the same positions and create their own position vs. time graphs to analyze and compare.
The document is a worksheet containing problems involving calculating average rates of change of functions over given intervals and finding equations of secant lines between two given points on functions. It includes 13 problems - the first 8 involve average rates of change, the next 4 involve secant lines, and the final problem is a critical thinking question about using two photos as evidence of speeding.
Johannes Kepler was a German mathematician and astronomer in the late 16th and early 17th centuries. He is most famous for discovering the three laws of planetary motion, which describe how planets move around the sun in elliptical orbits. Kepler also made important contributions to optics, geometry, and astronomy through his calculations of astronomical tables and discoveries in other areas of mathematics and science. He is considered a key figure in the scientific revolution.
Galileo Galilei's observations of Venus, Jupiter, and the Moon provided strong evidence supporting Copernicus' heliocentric model of the solar system. Galileo observed phases of Venus similar to Earth's Moon, proving that Venus orbits the Sun. He also discovered four moons orbiting Jupiter, showing that other celestial bodies can orbit something other than Earth.
This document provides an overview of topics to be covered in an astronomy course, including instructions and study questions. It discusses the celestial sphere model used by ancient Greeks to visualize the night sky, and how the apparent motions of celestial objects are caused by the rotation of Earth on its axis. Key points covered include the north and south celestial poles, celestial equator, constellations, and how the view of the night sky depends on the observer's latitude on Earth.
- Galileo Galilei was the first to use the telescope astronomically in 1609, observing sunspots on the Sun and features on the Moon like seas. His observations of Jupiter's moons provided evidence that bodies can orbit something other than Earth. His observations of Venus' phases provided evidence that Venus orbits the Sun.
- Kepler developed his three laws of planetary motion based on Brahe's astronomical measurements. His laws improved the Copernican model by showing planets orbit in ellipses rather than perfect circles.
This document provides materials for a lesson on how latitude affects the seasonal path of the sun. It includes an overview, objectives, preparation needed, and a procedure for an activity using hemisphere models. Students will study the sun's path above the Arctic Circle and compare it to locations at 42°N and the equator. They will explain how latitude impacts the duration of sunlight throughout the year. The activity aims to help students understand concepts like celestial motions, seasons, and how the sun's path varies with latitude.
25. 18 8 0.00 0.00 0.00 0.01 0.06 -0.01 0.00 0.00 0.00
19 1 0.00 -0.02 0.00 -0.17 -0.96 0.20 0.00 -0.01 0.00
20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.02
21 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.28 0.90 -0.34
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 hasatomic number 6 and mass 12.00000
Atom 2 hasatomic number 8 and mass 15.99491
Atom 3 hasatomic number 6 and mass 12.00000
Atom 4 hasatomic number 6 and mass 12.00000
Atom 5 hasatomic number 6 and mass 12.00000
Atom 6 hasatomic number 6 and mass 12.00000
Atom 7 hasatomic number 6 and mass 12.00000
Atom 8 hasatomic number 6 and mass 12.00000
Atom 9 hasatomic number 6 and mass 12.00000
Atom 10 hasatomic number 1 and mass 1.00783
Atom 11 hasatomic number 6 and mass 12.00000
Atom 12 hasatomic number 6 and mass 12.00000
Atom 13 hasatomic number 1 and mass 1.00783
Atom 14 hasatomic number 8 and mass 15.99491
Atom 15 hasatomic number 1 and mass 1.00783
Atom 16 hasatomic number 6 and mass 12.00000
26. Atom 17 hasatomic number 1 and mass 1.00783
Atom 18 hasatomic number 8 and mass 15.99491
Atom 19 hasatomic number 1 and mass 1.00783
Atom 20 hasatomic number 8 and mass 15.99491
Atom 21 hasatomic number 1 and mass 1.00783
Molecularmass: 202.02661 amu.
Principal axesandmomentsof inertiainatomicunits:
1 2 3
Eigenvalues -- 2047.116762843.129854359.68466
X 0.99990 0.01391 0.00241
Y -0.01390 0.99988 -0.00667
Z -0.00250 0.00664 0.99997
This molecule isanasymmetrictop.
Rotational symmetrynumber 1.
Warning -- assumptionof classical behaviorforrotation
may cause significanterror
Rotational temperatures(Kelvin) 0.04231 0.03046 0.01987
Rotational constants(GHZ): 0.88160 0.63477 0.41396
Zero-pointvibrational energy 385897.3 (Joules/Mol)
92.23166 (Kcal/Mol)
Warning -- explicitconsiderationof 22 degreesof freedomas
vibrationsmaycause significanterror
Vibrational temperatures: 66.82 129.89 149.62 224.35 256.75
(Kelvin) 292.05 314.88 383.97 400.93 484.85
506.94 542.40 564.68 601.50 656.55
27. 678.24 708.13 728.91 740.90 777.91
822.02 856.14 911.14 979.69 1000.20
1100.89 1144.64 1160.11 1222.68 1320.30
1351.52 1526.50 1589.92 1649.50 1683.32
1778.30 1843.59 1876.46 1914.13 1968.56
2046.57 2057.73 2067.28 2136.50 2143.29
2175.22 2214.29 2267.14 2291.36 2485.72
2560.74 4680.78 4707.14 4821.71 5688.03
5749.81 5822.25
Zero-pointcorrection= 0.146981 (Hartree/Particle)
Thermal correctionto Energy= 0.159724
Thermal correctionto Enthalpy= 0.160669
Thermal correctionto GibbsFree Energy= 0.107136
Sum of electronicandzero-pointEnergies= -718.795176
Sum of electronicandthermal Energies= -718.782432
Sum of electronicandthermal Enthalpies= -718.781488
Sum of electronicandthermal Free Energies= -718.835021
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 100.229 48.707 112.669
Electronic 0.000 0.000 2.183
Translational 0.889 2.981 41.814
Rotational 0.889 2.981 31.607