GENERAL INFO

Title: /Gas-phase/PBE H2CO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477102
Program: Orca 5.0.3 - RELEASE
Author: Mates Torres, Eric
Formula: CH2O
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 1.208016
C1 H3 1.118884
C1 H4 1.118886

Total SCF energy

Value Units
Total Energy -114.41951718 Eh
Nuclear Repulsion 31.13813151 Eh
Electronic Energy -145.55764869 Eh
One Electron Energy -217.21256979 Eh
Two Electron Energy 71.65492110 Eh
Potential Energy -228.39812848 Eh
Kinetic Energy 113.97861130 Eh
Virial Ratio 2.00386832

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.23718 1.38722 -0.84996
y 0.11742 -0.07280 0.04462
z 0.00001 -0.00001 0.00000
μ [Debye] 2.16339

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -114.41951718 Eh
Dispersion correction -0.00109248 Eh
Final Single Point Energy -114.42060966 Eh
Nuclear Repulsion 31.13813151 Eh
Zero point vibrational energy 0.02562787 Eh
Total enthalpy -114.39116255 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00004966 Eh
Rotational entropy 0.00762707 Eh
Translational entropy 0.01716732 Eh
Final entropy 0.02484405 Eh
Final Gibbs free energy -114.4160066 Eh

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