GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319886
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula:
Calculation type: Single point Structure
Method(s): RB3LYP
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 0.873529 Eh
Thermal correction to Energy 0.934990 Eh
Thermal correction to Enthalpy 0.935934 Eh
Thermal correction to Gibbs Free Energy 0.779635 Eh
Sum of electronic and zero-point Energies -8980.871323 Eh
Sum of electronic and thermal Energies -8980.809862 Eh
Sum of electronic and thermal Enthalpies -8980.808918 Eh
Sum of electronic and thermal Free Energies -8980.965217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0573 0.0080 0.4742 0.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-662.3671 -549.3515 -521.4976 50.7983 14.0568 1.2213

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