GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_OH V6-OH_pbe1pbe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319120
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C10H18O21V6
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -7634.30180986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 1.0113 0.0169 1.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.2069 -338.4412 -336.4987 -0.0639 6.5873 -0.0211

JOB |

Energies

Energy Value Units
SCF Done: -7634.30180986 Eh
Zero-point correction 0.352193 Eh
Thermal correction to Energy 0.389802 Eh
Thermal correction to Enthalpy 0.390746 Eh
Thermal correction to Gibbs Free Energy 0.290958 Eh
Sum of electronic and zero-point Energies -7633.949616 Eh
Sum of electronic and thermal Energies -7633.912008 Eh
Sum of electronic and thermal Enthalpies -7633.911064 Eh
Sum of electronic and thermal Free Energies -7634.010852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 1.0113 0.0169 1.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.2068 -338.4412 -336.4986 -0.0639 6.5873 -0.0211

Report data Creative Commons License
This HTML file Creative Commons License