GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/Other V6_4c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319095
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C14H20N2O25V6
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: -8202.27516160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0003 0.0001 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-643.4161 -389.6378 -384.0149 20.7555 3.5856 0.1015

JOB |

Energies

Energy Value Units
SCF Done: -8202.27516160 Eh
Zero-point correction 0.424552 Eh
Thermal correction to Energy 0.471553 Eh
Thermal correction to Enthalpy 0.472497 Eh
Thermal correction to Gibbs Free Energy 0.348499 Eh
Sum of electronic and zero-point Energies -8201.850610 Eh
Sum of electronic and thermal Energies -8201.803609 Eh
Sum of electronic and thermal Enthalpies -8201.802664 Eh
Sum of electronic and thermal Free Energies -8201.926663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0003 0.0001 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-643.4160 -389.6377 -384.0147 20.7558 3.5854 0.1015

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