GENERAL INFO

Title: C_1_P_1_1_O_P_1_1_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486916
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH2O
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

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 1.195267
C1 H4 1.104464
C1 H3 1.104393

Total SCF energy

Value Units
Total Energy -114.25814227 Eh
Nuclear Repulsion 31.48161084 Eh
Electronic Energy -145.73975311 Eh
One Electron Energy -217.79833006 Eh
Two Electron Energy 72.05857695 Eh
Potential Energy -227.78475070 Eh
Kinetic Energy 113.52660843 Eh
Virial Ratio 2.00644372

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.19543 1.29594 -0.89949
y 0.06727 -0.03976 0.02750
z 0.36943 -0.21803 0.15140
μ [Debye] 2.31954

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -114.25814227 Eh
Dispersion correction -0.00060123 Eh
Final Single Point Energy -114.25104711 Eh
Nuclear Repulsion 31.48161084 Eh
Zero point vibrational energy 0.02765148 Eh
Total enthalpy -114.21959054 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00003278 Eh
Rotational entropy 0.0075911 Eh
Translational entropy 0.01716732 Eh
Final entropy 0.0247912 Eh
Final Gibbs free energy -114.24438174 Eh

Report data Creative Commons License
This HTML file Creative Commons License