GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad_m06
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319884
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula:
Calculation type: Single point Structure
Method(s): RM062X
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 0.884855 Eh
Thermal correction to Energy 0.944833 Eh
Thermal correction to Enthalpy 0.945777 Eh
Thermal correction to Gibbs Free Energy 0.793563 Eh
Sum of electronic and zero-point Energies -8978.664111 Eh
Sum of electronic and thermal Energies -8978.604133 Eh
Sum of electronic and thermal Enthalpies -8978.603189 Eh
Sum of electronic and thermal Free Energies -8978.755403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4223 0.6767 0.2635 0.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-652.4572 -551.7512 -517.3137 56.9326 6.3632 -4.0271

Report data Creative Commons License
This HTML file Creative Commons License