GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/Other V6_4a_ADE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319093
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C12H20N2O21V6
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

JOB |

Energies

Energy Value Units
SCF Done: -7824.90380271 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7383 -0.1199 0.0400 4.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-374.3637 -331.5572 -336.3143 10.8725 0.9862 -0.2595

JOB |

Energies

Energy Value Units
SCF Done: -7824.90380271 Eh
Zero-point correction 0.393183 Eh
Thermal correction to Energy 0.435250 Eh
Thermal correction to Enthalpy 0.436194 Eh
Thermal correction to Gibbs Free Energy 0.325146 Eh
Sum of electronic and zero-point Energies -7824.510620 Eh
Sum of electronic and thermal Energies -7824.468553 Eh
Sum of electronic and thermal Enthalpies -7824.467609 Eh
Sum of electronic and thermal Free Energies -7824.578657 Eh

Spin

S^2

S**2 before annihilation = 0.7571

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7383 -0.1199 0.0400 4.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-374.3638 -331.5573 -336.3144 10.8725 0.9861 -0.2595

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