GENERAL INFO

Title: CH_revDSD-PBEP86_2021_def2-QZVP__hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/469833
Program: Orca 6.0.0 - 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 2
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.120531

Total SCF energy

Value Units
Total Energy -38.38291183658190 Eh
Nuclear Repulsion 2.83353670266769 Eh
Electronic Energy -41.21644853924959 Eh
One Electron Energy -56.64200937574984 Eh
Two Electron Energy 15.42556083650025 Eh
Potential Energy -76.55112226755890 Eh
Kinetic Energy 38.16821043097700 Eh
Virial Ratio 2.00562513681361

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.969861211 0.353401075 -0.616460136
y 0.000000000 0.000000000 0.000000000
z 0.000000000 0.000000000 0.000000000
μ [Debye] 1.566917142

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.38291184 Eh
Dispersion correction -0.00013892 Eh
Final Single Point Energy -38.38271282 Eh
Nuclear Repulsion 2.8335367 Eh
Zero point vibrational energy 0.00668365 Eh
<S^2> 0.753 (expected value: 0.75)
Total enthalpy -38.37272449 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 1.0E-8 Eh
Rotational entropy 0.00345947 Eh
Translational entropy 0.0159838 Eh
Final entropy 0.02009774 Eh
Final Gibbs free energy -38.39282223 Eh

Report data Creative Commons License
This HTML file Creative Commons License