GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_Cl V6-Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319097
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula:
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
Zero-point correction 0.377985 Eh
Thermal correction to Energy 0.421342 Eh
Thermal correction to Enthalpy 0.422286 Eh
Thermal correction to Gibbs Free Energy 0.306776 Eh
Sum of electronic and zero-point Energies -8743.871883 Eh
Sum of electronic and thermal Energies -8743.828526 Eh
Sum of electronic and thermal Enthalpies -8743.827582 Eh
Sum of electronic and thermal Free Energies -8743.943092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0004 -0.0004 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-511.0944 -383.4837 -374.9237 -1.2676 -9.6884 4.5086

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