Rep:Mod:NIYI
Module 3
Cope Rearrangement of 1,5-hexadiene
Optimisation of the Reactants
Anti Conformer
Summary of Optimised Anti Conformer
| Energy | cell |
| Point Group | cell |
Real Output of Optimised Anti Conformer
File Link
Gauche Conformer
Summary of Optimised Gauche Conformer
| Energy | cell |
| Point Group | cell |
Real Output of Optimised Gauche Conformer
File Link
Anti2 Conformer
HF/3-21G
Summary of Optimised Anti2 Conformer using HF/3-21G
| Energy | cell |
| Point Group | cell |
Real Output of Optimised Anti2 Conformer using HF/3-21G
File Link
B3LYP/6-31G*
Summary of Optimised Anti2 Conformer using a 6-31G* basis set
| Energy | cell |
| Point Group | cell |
Real Output of Optimised Anti2 Conformer using a 6-31G* basis set
File Link
Frequency Analysis
Real Output of Frequency Analysis
Thermochemistry
(i) the sum of electronic and zero-point energies,
(ii) the sum of electronic and thermal energies
(iii) the sum of electronic and thermal enthalpies
(iv) the sum of electronic and thermal free energies
File Link