GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/Other V6_4a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319094
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C12H20N2O21V6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -7825.00117245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0002 0.0002 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-465.6927 -351.1048 -356.2796 -10.8375 1.8417 -0.0384

JOB |

Energies

Energy Value Units
SCF Done: -7825.00117245 Eh
Zero-point correction 0.394609 Eh
Thermal correction to Energy 0.436213 Eh
Thermal correction to Enthalpy 0.437158 Eh
Thermal correction to Gibbs Free Energy 0.327899 Eh
Sum of electronic and zero-point Energies -7824.606564 Eh
Sum of electronic and thermal Energies -7824.564959 Eh
Sum of electronic and thermal Enthalpies -7824.564015 Eh
Sum of electronic and thermal Free Energies -7824.673274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0001 0.0002 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-465.6926 -351.1048 -356.2795 -10.8374 1.8417 -0.0384

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