GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3_m06
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319088
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C10H18O19V6
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: -7485.95337099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0027 -0.0059 0.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.5697 -328.6355 -328.6418 0.0118 -0.0118 0.0172

JOB |

Energies

Energy Value Units
SCF Done: -7485.95337099 Eh
Zero-point correction 0.345937 Eh
Thermal correction to Energy 0.380027 Eh
Thermal correction to Enthalpy 0.380971 Eh
Thermal correction to Gibbs Free Energy 0.289831 Eh
Sum of electronic and zero-point Energies -7485.607434 Eh
Sum of electronic and thermal Energies -7485.573344 Eh
Sum of electronic and thermal Enthalpies -7485.572400 Eh
Sum of electronic and thermal Free Energies -7485.663540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0027 -0.0059 0.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.5697 -328.6354 -328.6418 0.0119 -0.0118 0.0172

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