GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad_ADE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319108
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula:
Calculation type: Single point Structure
Method(s): UB3LYP
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 0.872635 Eh
Thermal correction to Energy 0.934516 Eh
Thermal correction to Enthalpy 0.935460 Eh
Thermal correction to Gibbs Free Energy 0.778891 Eh
Sum of electronic and zero-point Energies -8980.738727 Eh
Sum of electronic and thermal Energies -8980.676846 Eh
Sum of electronic and thermal Enthalpies -8980.675902 Eh
Sum of electronic and thermal Free Energies -8980.832471 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4084 2.5690 0.1455 5.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-577.8894 -503.0483 -505.4622 -36.3414 46.9346 5.4314

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