GENERAL INFO

Title: Cu_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451573
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: Cu
Calculation type: Single point Minimum
Method: DFT ( TPSS )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge 2

Bond distances

Atom1 Atom2 Distance

Solvation input

CPCM Dielectric -0.61498676916508Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
Cu 1.6800

Total SCF energy

Value Units
Total Energy -1640.08217866321525 Eh
Nuclear Repulsion 0.00000000000000 Eh
Electronic Energy -1639.46719189405007 Eh
One Electron Energy -2260.57336749436763 Eh
Two Electron Energy 621.10617560031756 Eh
Potential Energy -3276.97971093447541 Eh
Kinetic Energy 1636.89753227126039 Eh
Virial Ratio 2.00194553802493

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 -1640.08217866 Eh
Dispersion correction 0 Eh
Final Single Point Energy -1640.08217866 Eh
CPCM Dielectric -0.61498677 Eh
Nuclear Repulsion 0 Eh
Zero point vibrational energy 0 Eh
<S^2> 0.75 (expected value: 0.75)
Total enthalpy -1640.07981818 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0 Eh
Rotational entropy 0 Eh
Translational entropy 0.01822919 Eh
Final entropy 0.01888364 Eh
Final Gibbs free energy -1640.09870182 Eh

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