GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319085
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C10H18O19V6
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: -7487.43152952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0092 0.0005 0.0018 0.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.7845 -329.1736 -329.1741 -0.0029 -0.0198 0.0094

JOB |

Energies

Energy Value Units
SCF Done: -7487.43152952 Eh
Zero-point correction 0.339711 Eh
Thermal correction to Energy 0.374905 Eh
Thermal correction to Enthalpy 0.375849 Eh
Thermal correction to Gibbs Free Energy 0.282242 Eh
Sum of electronic and zero-point Energies -7487.091819 Eh
Sum of electronic and thermal Energies -7487.056625 Eh
Sum of electronic and thermal Enthalpies -7487.055681 Eh
Sum of electronic and thermal Free Energies -7487.149287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0090 0.0005 0.0017 0.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.7842 -329.1735 -329.1739 -0.0028 -0.0198 0.0095

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