GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad_pbe1pbe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319882
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula:
Calculation type: Single point Structure
Method(s): RPBE1PBE
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 0.878055 Eh
Thermal correction to Energy 0.939147 Eh
Thermal correction to Enthalpy 0.940091 Eh
Thermal correction to Gibbs Free Energy 0.785296 Eh
Sum of electronic and zero-point Energies -8975.656588 Eh
Sum of electronic and thermal Energies -8975.595496 Eh
Sum of electronic and thermal Enthalpies -8975.594552 Eh
Sum of electronic and thermal Free Energies -8975.749347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -0.0007 -0.0038 0.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-661.4668 -544.6904 -514.6151 53.0018 14.3172 0.8685

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