GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad_ADE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319885
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 0.872363 Eh
Thermal correction to Energy 0.934232 Eh
Thermal correction to Enthalpy 0.935176 Eh
Thermal correction to Gibbs Free Energy 0.779368 Eh
Sum of electronic and zero-point Energies -8980.766741 Eh
Sum of electronic and thermal Energies -8980.704872 Eh
Sum of electronic and thermal Enthalpies -8980.703928 Eh
Sum of electronic and thermal Free Energies -8980.859736 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0585 2.5224 -0.2275 4.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-535.1840 -501.9178 -503.3866 -26.8310 -17.5640 -1.2866

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