GENERAL INFO

Title: MeOH_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261451
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: CH4O
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 O5 1.418580
C1 H4 1.096043
C1 H3 1.096035
C1 H2 1.089930
O5 H6 0.958072

Total SCF energy

Value Units
Total Energy -115.80454886 Eh
Nuclear Repulsion 40.42735449 Eh
Electronic Energy -156.23190334 Eh
One Electron Energy -237.21752495 Eh
Two Electron Energy 80.98562161 Eh
Potential Energy -231.19232490 Eh
Kinetic Energy 115.38777604 Eh
Virial Ratio 2.00361193
Dispersion correction -0.003268286 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.54988 0.24241 -0.30747
y 2.11574 -1.78201 0.33373
z -0.63578 0.15646 -0.47932
μ [Debye] 1.67770

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -115.80454886 Eh
Final Single Point Energy -115.80962898
Nuclear Repulsion 40.42735449 Eh
Zero point vibrational energy 0.0516382 Eh
Dispersion correction -0.003268286 Eh
Total enthalpy -115.75112544 Eh
Final Gibbs free energy -115.77859978 Eh

Report data Creative Commons License
This HTML file Creative Commons License