GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_OH V6-OH_m06
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319122
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C10H18O21V6
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: -7636.39142316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 1.0503 0.0133 1.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.2995 -341.7044 -339.7437 0.0626 6.9357 -0.0112

JOB |

Energies

Energy Value Units
SCF Done: -7636.39142316 Eh
Zero-point correction 0.356274 Eh
Thermal correction to Energy 0.393134 Eh
Thermal correction to Enthalpy 0.394078 Eh
Thermal correction to Gibbs Free Energy 0.296103 Eh
Sum of electronic and zero-point Energies -7636.035149 Eh
Sum of electronic and thermal Energies -7635.998289 Eh
Sum of electronic and thermal Enthalpies -7635.997345 Eh
Sum of electronic and thermal Free Energies -7636.095320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 1.0503 0.0133 1.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.2994 -341.7044 -339.7437 0.0626 6.9357 -0.0112

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