GENERAL INFO

Title: /Gas-phase/PBE H2C2O2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477107
Program: Orca 5.0.3 - RELEASE
Author: Mates Torres, Eric
Formula: C2H2O2
Calculation type: Geometry optimization Minimum
Method: DFT ( PBE )

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 H3 1.092566
C1 H4 1.092565
C1 O6 1.535440
C1 C2 1.453626
C2 O5 1.194022
C2 O6 1.344086

Total SCF energy

Value Units
Total Energy -227.63202901 Eh
Nuclear Repulsion 105.05125942 Eh
Electronic Energy -332.68328843 Eh
One Electron Energy -518.52134180 Eh
Two Electron Energy 185.83805337 Eh
Potential Energy -454.15509861 Eh
Kinetic Energy 226.52306960 Eh
Virial Ratio 2.00489557

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.42396 0.85863 -0.56533
y 3.01100 -1.93619 1.07480
z -0.67488 0.47782 -0.19706
μ [Debye] 3.12717

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -227.63202901 Eh
Dispersion correction -0.00284554 Eh
Final Single Point Energy -227.66508007 Eh
Nuclear Repulsion 105.05125942 Eh
Zero point vibrational energy 0.037342 Eh
Total enthalpy -227.62321307 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00100007 Eh
Rotational entropy 0.01096231 Eh
Translational entropy 0.01810064 Eh
Final entropy 0.03006302 Eh
Final Gibbs free energy -227.65327609 Eh

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