GENERAL INFO

Title: CH2_c-2_m1_53350283_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471762
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH2
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 -2

Bond distances

Atom1 Atom2 Distance
C1 H2 1.187745
C1 H3 1.188085

Total SCF energy

Value Units
Total Energy -38.67132247 Eh
Nuclear Repulsion 5.64641378 Eh
Electronic Energy -44.31773624 Eh
One Electron Energy -68.37771923 Eh
Two Electron Energy 24.05998298 Eh
Potential Energy -77.52164294 Eh
Kinetic Energy 38.85032047 Eh
Virial Ratio 1.99539262

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-2

Dipole moment

NUC ELEC TOTAL
x 0.44861 -0.29764 0.15097
y 0.32447 -0.21576 0.10870
z -1.15714 0.76936 -0.38778
μ [Debye] 1.09321

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -38.67132247 Eh
Dispersion correction -0.00028573 Eh
Final Single Point Energy -38.67073843 Eh
Nuclear Repulsion 5.64641378 Eh
Zero point vibrational energy 0.01309221 Eh
Total enthalpy -38.6538602 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00001066 Eh
Rotational entropy 0.00622703 Eh
Translational entropy 0.01608942 Eh
Final entropy 0.02232711 Eh
Final Gibbs free energy -38.67618731 Eh

Report data Creative Commons License
This HTML file Creative Commons License