GENERAL INFO

Title: Ni_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451579
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: Ni
Calculation type: Single point Minimum
Method: DFT ( TPSS )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 3
Charge 2

Bond distances

Atom1 Atom2 Distance

Solvation input

CPCM Dielectric -0.52665949161980Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
Ni 1.9560

Total SCF energy

Value Units
Total Energy -1507.87225377485038 Eh
Nuclear Repulsion 0.00000000000000 Eh
Electronic Energy -1507.34559428323064 Eh
One Electron Energy -2072.33505431441381 Eh
Two Electron Energy 564.98946003118306 Eh
Potential Energy -3012.76330497584604 Eh
Kinetic Energy 1504.89105120099566 Eh
Virial Ratio 2.00198100890525

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

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

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1507.87225377 Eh
Dispersion correction 0 Eh
Final Single Point Energy -1507.87225377 Eh
CPCM Dielectric -0.52665949 Eh
Nuclear Repulsion 0 Eh
Zero point vibrational energy 0 Eh
<S^2> 2.001 (expected value: 2)
Total enthalpy -1507.86989329 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0 Eh
Rotational entropy 0 Eh
Translational entropy 0.01811675 Eh
Final entropy 0.01915404 Eh
Final Gibbs free energy -1507.88904733 Eh

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