GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad_m06_ADE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319883
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 0.883293 Eh
Thermal correction to Energy 0.943765 Eh
Thermal correction to Enthalpy 0.944709 Eh
Thermal correction to Gibbs Free Energy 0.792485 Eh
Sum of electronic and zero-point Energies -8978.550373 Eh
Sum of electronic and thermal Energies -8978.489900 Eh
Sum of electronic and thermal Enthalpies -8978.488956 Eh
Sum of electronic and thermal Free Energies -8978.641180 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5004 -2.4917 2.0336 5.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-527.2135 -504.7438 -496.1421 30.4002 2.4704 -3.6810

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