Computational chemistry
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This document discusses computational chemistry calculations including HOMO-LUMO orbital energies, transition state geometry optimization, heat of combustion, and vibrational frequency calculations to generate IR spectra. Specific calculations mentioned include optimizing the transition state geometry of the reaction of 1,3-cis and 1,3-trans butadiene using Gaussian with 40 intermediate steps. HOMO and LUMO orbitals and energies are calculated for water using Gaussian with the 6-31G(d) basis set. Vibrational frequencies are calculated for paracetamol to generate an IR absorption spectrum graph.
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- 2. HOMO LUMO ORBITAL & THEIR ENERGY HEAT OF COMBUSTION TRANSITION STATE GEOMETRY & ACTIVATION ENERGY CALCULATION Md. Tabassum Hossain Emon PARACETAMOL VIBRATIONAL FREQUENCY CALCULATION GENERATING IR-SPEC GRAPH
- 3. Product: 1,3 – cis Butadiene Reactant: 1,3 – Trans Butadiene Md. Tabassum Hossain Emon
- 4. Optimized Geometry Of The TRANSITION STATE. It Took 40 Intermediate Steps For Gaussian To Reach This Geometry. METHOD : QST2 (Trans state) THEORY : ❑Semiempirical ❑ Quantum Mechanics
- 6. HOMO LUMO ORBITAL & THEIR ENERGY HEAT OF COMBUSTION TRANSITION STATE GEOMETRY & ACTIVATION ENERGY CALCULATION Md. Tabassum Hossain Emon PARACETAMOL VIBRATIONAL FREQUENCY CALCULATION GENERATING IR-SPEC GRAPH
- 7. IN AVOGADRO : Geometry Optimization : Molecular mechanics. IN Gaussian : Theory : Self Consistent Field / Hartree Fock Basis Set : 6-31 G (d) Calculation : ✓ Single Point & Kinetic Energy ✓ Homo – Lumo Eigen value & Their Energy Difference Water Md. Tabassum Hossain Emon
- 9. HOMO – LUMO Eigen Value From Output File: O = Occupied Orbital Eigen Value V = Virtual Orbital Eigen Value From Gauss View : HOMO-LUMO Eigen Value. Md. Tabassum Hossain Emon
- 10. HOMO – LUMO Orbital & Energy Md. Tabassum Hossain Emon
- 11. HOMO LUMO ORBITAL & THEIR ENERGY HEAT OF COMBUSTION (CH4) TRANSITION STATE GEOMETRY & ACTIVATION ENERGY CALCULATION Md. Tabassum Hossain Emon PARACETAMOL VIBRATIONAL FREQUENCY CALCULATION GENERATING IR-SPEC GRAPH
- 12. HOMO Orbital & Contour (Cubegen) LUMO Orbital & Contour (Cubegen) Md. Tabassum Hossain Emon
- 13. HOMO LUMO ORBITAL & THEIR ENERGY HEAT OF COMBUSTION (CH4) TRANSITION STATE GEOMETRY & ACTIVATION ENERGY CALCULATION Md. Tabassum Hossain Emon PARACETAMOL VIBRATIONAL FREQUENCY CALCULATION - GENERATING IR-SPEC ABSORBANCE GRAPH
- 14. In The NORMALIZED GRAPH I Presented Some of The Intermediates It Took 14 Steps To Reach Energy Minima. Minimum State Energy = -0.09444654 a.u.
- 16. More Than 50 Vibration Patterns Are listed, Based on Transition From Ground State. I Recorded all the Vibration Pattern Of Paracetamol, in A separate video. This is Hyperlinked Here, In case you are interested, Kindly click on this link. Paracetamol - IR spectroscopic, Vibration