GENERAL INFO

Title: H2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485698
Program: Orca 6.0.1 - RELEASE
Author: Nelson, David
Formula: H2
Calculation type: Geometry optimization Minimum
Method: DFT ( r2scan-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

Total SCF energy

Value Units
Total Energy -0.33693637680165 Eh
Nuclear Repulsion 2.20348114051136 Eh
Electronic Energy -2.54041751731302 Eh
One Electron Energy -3.40318562841066 Eh
Two Electron Energy 0.86276811109764 Eh
Potential Energy -2.29790611424289 Eh
Kinetic Energy 1.96096973744123 Eh
Virial Ratio 1.17182130369911

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.000000000 -0.000000000 -0.000000000
y -0.000000000 -0.000000000 -0.000000000
z 0.000000000 0.000000000 0.000000000
μ [Debye] 0.000000000

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -0.33693638 Eh
Dispersion correction -0.00002371 Eh
Final Single Point Energy -1.16938165 Eh
Nuclear Repulsion 2.20348114 Eh
Zero point vibrational energy 0.01024278 Eh
Total enthalpy -1.15583421 Eh
Electronic entropy 0 Eh
Vibrational entropy -0 Eh
Rotational entropy 0.00210145 Eh
Translational entropy 0.01334204 Eh
Final entropy 0.01544349 Eh
Final Gibbs free energy -1.17127771 Eh

Report data Creative Commons License
This HTML file Creative Commons License