GENERAL INFO

Title: /bases/cc_pvtz_d3bj/Cl opt_Cl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101849
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: Cl
Calculation type: Single point
Method: DFT ( B3LYP/G )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance

Total SCF energy

Value Units
Total Energy -460.29750822 Eh
Nuclear Repulsion 0.00000000 Eh
Electronic Energy -460.29750822 Eh
One Electron Energy -641.64344873 Eh
Two Electron Energy 181.34594050 Eh
Potential Energy -919.49057262 Eh
Kinetic Energy 459.19306439 Eh
Virial Ratio 2.00240518

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 0.00000 0.00000
μ [Debye] 0.00000

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -460.29750822 Eh
Dispersion correction -0 Eh
Final Single Point Energy -460.29750822 Eh
Nuclear Repulsion 0 Eh
Zero point vibrational energy 0 Eh

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