GENERAL INFO

Title: CH_c+1_m1_53350276_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471789
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH
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 1

Bond distances

Atom1 Atom2 Distance
C1 H2 1.122831

Total SCF energy

Value Units
Total Energy -37.97927865 Eh
Nuclear Repulsion 2.82773018 Eh
Electronic Energy -40.80700884 Eh
One Electron Energy -53.53109252 Eh
Two Electron Energy 12.72408369 Eh
Potential Energy -75.77976982 Eh
Kinetic Energy 37.80049116 Eh
Virial Ratio 2.00472977

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.97185 0.24437 -0.72748
y 0.00000 -0.00000 -0.00000
z 0.00000 0.00000 0.00000
μ [Debye] 1.84912

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -37.97927865 Eh
Dispersion correction -0.00013893 Eh
Final Single Point Energy -37.97907654 Eh
Nuclear Repulsion 2.82773018 Eh
Zero point vibrational energy 0.00684642 Eh
Total enthalpy -37.96892546 Eh
Electronic entropy 0 Eh
Vibrational entropy 1.0E-8 Eh
Rotational entropy 0.00346334 Eh
Translational entropy 0.0159838 Eh
Final entropy 0.01944716 Eh
Final Gibbs free energy -37.98837261 Eh

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