GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_Cl V6-Cl_m06
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319100
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C12H18Cl2N2O21V6
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -8742.58103935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0002 0.0005 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-508.6778 -382.6808 -374.3889 1.7867 -9.9833 -4.6385

JOB |

Energies

Energy Value Units
SCF Done: -8742.58103935 Eh
Zero-point correction 0.385269 Eh
Thermal correction to Energy 0.427370 Eh
Thermal correction to Enthalpy 0.428314 Eh
Thermal correction to Gibbs Free Energy 0.315537 Eh
Sum of electronic and zero-point Energies -8742.195770 Eh
Sum of electronic and thermal Energies -8742.153670 Eh
Sum of electronic and thermal Enthalpies -8742.152725 Eh
Sum of electronic and thermal Free Energies -8742.265502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0002 0.0005 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-508.6776 -382.6807 -374.3889 1.7868 -9.9831 -4.6387

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