Brief overview on computational chemistry data analysis with gaussian and avogadro.

1. COMPUTATIONAL
CHEMISTRY
ID: BG-15005
2014-15

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