GENERAL INFO

Title: /L=Cl Cl-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478818
Program: Orca 5.0.4 - RELEASE
Author: Bandeira, Nuno
Formula: Cl
Calculation type: Single point Minimum
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance

Solvation input

CPCM Dielectric -0.12129158Eh

Parameters:
Epsilon 36.6000
Refrac 1.3440
Epsilon function type CPCM

Radii (Å):
Cl 2.1000

Total SCF energy

Value Units
Total Energy -461.46795119 Eh
Nuclear Repulsion 0.00000000 Eh
Electronic Energy -461.46795119 Eh
One Electron Energy -644.19122705 Eh
Two Electron Energy 182.72327586 Eh
Potential Energy -930.09640003 Eh
Kinetic Energy 468.62844885 Eh
Virial Ratio 1.98472031

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 0.00000 0.00000 0.00000
y 0.00000 0.00000 0.00000
z 0.00000 0.00002 0.00002
μ [Debye] 0.00006

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -461.46795119 Eh
Dispersion correction 0 Eh
Final Single Point Energy -461.46795119 Eh
CPCM Dielectric -0.12129158 Eh
Nuclear Repulsion 0 Eh
Zero point vibrational energy 0 Eh
Total enthalpy -461.46559071 Eh
Electronic entropy 0 Eh
Vibrational entropy 0 Eh
Rotational entropy 0 Eh
Translational entropy 0.01740262 Eh
Final entropy 0.01740262 Eh
Final Gibbs free energy -461.48299333 Eh

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