GENERAL INFO

Title: /Gas-phase/PBE H2CO+CO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477108
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 O2 1.208353
C1 H4 1.118291
C1 H3 1.118293
O5 C6 1.135636

Total SCF energy

Value Units
Total Energy -227.65522796 Eh
Nuclear Repulsion 82.81350403 Eh
Electronic Energy -310.46873199 Eh
One Electron Energy -473.86748285 Eh
Two Electron Energy 163.39875086 Eh
Potential Energy -454.48300544 Eh
Kinetic Energy 226.82777747 Eh
Virial Ratio 2.00364792

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.55419 0.78313 -0.77106
y -0.17284 0.25517 0.08233
z -2.83473 3.29943 0.46470
μ [Debye] 2.29785

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -227.65522796 Eh
Dispersion correction -0.00241189 Eh
Final Single Point Energy -227.65763977 Eh
Nuclear Repulsion 82.81350403 Eh
Zero point vibrational energy 0.03143181 Eh
Total enthalpy -227.61852178 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00808195 Eh
Rotational entropy 0.01198436 Eh
Translational entropy 0.01810064 Eh
Final entropy 0.03816694 Eh
Final Gibbs free energy -227.65668872 Eh

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