GENERAL INFO

Title: MeOH2_W_0_A_0_a_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261509
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: CH5O
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 1

Bond distances

Atom1 Atom2 Distance
C1 O5 1.511984
C1 H4 1.086564
C1 H2 1.085583
C1 H3 1.085583
O5 H7 0.972528
O5 H6 0.972528

Total SCF energy

Value Units
Total Energy -116.10127204 Eh
Nuclear Repulsion 47.42924319 Eh
Electronic Energy -163.53051523 Eh
One Electron Energy -245.39772244 Eh
Two Electron Energy 81.86720721 Eh
Potential Energy -231.92576039 Eh
Kinetic Energy 115.82448835 Eh
Virial Ratio 2.00238968
Dispersion correction -0.004100088 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.64303 0.13172 -0.51131
y 1.04413 -1.54866 -0.50453
z -0.00000 0.00000 -0.00000
μ [Debye] 1.82582

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -116.10127204 Eh
Final Single Point Energy -116.11168725
Nuclear Repulsion 47.42924319 Eh
Zero point vibrational energy 0.06463081 Eh
Dispersion correction -0.004100088 Eh
Total enthalpy -116.03498188 Eh
Final Gibbs free energy -116.0617162 Eh

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