GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad_pbe1pbe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319106
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 0.878621 Eh
Thermal correction to Energy 0.939514 Eh
Thermal correction to Enthalpy 0.940458 Eh
Thermal correction to Gibbs Free Energy 0.786158 Eh
Sum of electronic and zero-point Energies -8975.637996 Eh
Sum of electronic and thermal Energies -8975.577102 Eh
Sum of electronic and thermal Enthalpies -8975.576158 Eh
Sum of electronic and thermal Free Energies -8975.730458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 0.0012 0.0051 0.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-718.2400 -543.4911 -514.6743 -65.2918 45.8401 7.8251

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