GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3_ADE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319084
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C10H18O19V6
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -7487.35246613 Eh

Spin

S^2

S**2 before annihilation = 0.7837

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 0.1351 -0.0052 0.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.6069 -305.6096 -305.8454 -0.0497 -0.5487 -0.0163

JOB |

Energies

Energy Value Units
SCF Done: -7487.35246613 Eh
Zero-point correction 0.340592 Eh
Thermal correction to Energy 0.375919 Eh
Thermal correction to Enthalpy 0.376863 Eh
Thermal correction to Gibbs Free Energy 0.282543 Eh
Sum of electronic and zero-point Energies -7487.011875 Eh
Sum of electronic and thermal Energies -7486.976548 Eh
Sum of electronic and thermal Enthalpies -7486.975603 Eh
Sum of electronic and thermal Free Energies -7487.069923 Eh

Spin

S^2

S**2 before annihilation = 0.7837

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 0.1351 -0.0052 0.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.6069 -305.6096 -305.8455 -0.0497 -0.5487 -0.0163

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