GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3_pbe1pbe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319083
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C10H18O19V6
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -7483.96651869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 0.0014 0.0001 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.9858 -325.4260 -325.4270 0.0042 0.0008 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -7483.96651869 Eh
Zero-point correction 0.341900 Eh
Thermal correction to Energy 0.376745 Eh
Thermal correction to Enthalpy 0.377689 Eh
Thermal correction to Gibbs Free Energy 0.284694 Eh
Sum of electronic and zero-point Energies -7483.624619 Eh
Sum of electronic and thermal Energies -7483.589774 Eh
Sum of electronic and thermal Enthalpies -7483.588830 Eh
Sum of electronic and thermal Free Energies -7483.681825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 0.0013 0.0000 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.9860 -325.4260 -325.4271 0.0041 0.0007 -0.0014

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