GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad_m06_ADE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319111
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula:
Calculation type: Single point Structure
Method(s): UM062X
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 0.883778 Eh
Thermal correction to Energy 0.944251 Eh
Thermal correction to Enthalpy 0.945196 Eh
Thermal correction to Gibbs Free Energy 0.792030 Eh
Sum of electronic and zero-point Energies -8978.521260 Eh
Sum of electronic and thermal Energies -8978.460786 Eh
Sum of electronic and thermal Enthalpies -8978.459842 Eh
Sum of electronic and thermal Free Energies -8978.613007 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7140 -3.0691 -0.1491 6.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-559.8561 -499.3362 -506.0822 32.5886 46.6700 -5.5748

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