GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319113
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula:
Calculation type: Single point Minimum
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 0.874301 Eh
Thermal correction to Energy 0.935497 Eh
Thermal correction to Enthalpy 0.936441 Eh
Thermal correction to Gibbs Free Energy 0.783280 Eh
Sum of electronic and zero-point Energies -8980.852814 Eh
Sum of electronic and thermal Energies -8980.791619 Eh
Sum of electronic and thermal Enthalpies -8980.790675 Eh
Sum of electronic and thermal Free Energies -8980.943835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0005 -0.0003 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-708.0704 -549.3564 -522.8161 60.5761 45.1552 -4.7217

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