GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_Cl V6-Cl_m06_ADE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319101
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C12H18Cl2N2O21V6
Calculation type: Geometry optimization Minimum
Method(s): UM062X - Grimme-D3
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: -8742.46501896 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7683 0.5275 0.0207 5.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.1519 -362.3391 -355.1726 3.0305 -11.6237 4.0188

JOB |

Energies

Energy Value Units
SCF Done: -8742.46501896 Eh
Zero-point correction 0.383461 Eh
Thermal correction to Energy 0.426069 Eh
Thermal correction to Enthalpy 0.427013 Eh
Thermal correction to Gibbs Free Energy 0.312885 Eh
Sum of electronic and zero-point Energies -8742.081558 Eh
Sum of electronic and thermal Energies -8742.038950 Eh
Sum of electronic and thermal Enthalpies -8742.038005 Eh
Sum of electronic and thermal Free Energies -8742.152133 Eh

Spin

S^2

S**2 before annihilation = 0.7586

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7683 0.5275 0.0207 5.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.1517 -362.3390 -355.1726 3.0306 -11.6238 4.0187

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