GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_OH V6-OH_ADE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319115
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula:
Calculation type: Single point Structure
Method(s): UB3LYP
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 0.348958 Eh
Thermal correction to Energy 0.387556 Eh
Thermal correction to Enthalpy 0.388500 Eh
Thermal correction to Gibbs Free Energy 0.285366 Eh
Sum of electronic and zero-point Energies -7637.484656 Eh
Sum of electronic and thermal Energies -7637.446057 Eh
Sum of electronic and thermal Enthalpies -7637.445113 Eh
Sum of electronic and thermal Free Energies -7637.548248 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 -0.0119 -1.1082 1.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.8813 -318.3721 -318.5216 7.6424 -0.0653 -0.0278

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