GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad_m06
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319110
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C34H48N2O25V6
Calculation type: Geometry optimization Minimum
Method(s): RM062X - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -8979.53150131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0002 -0.0015 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-701.0853 -546.7351 -522.0868 -61.9314 45.6254 5.1506

JOB |

Energies

Energy Value Units
SCF Done: -8979.53150131 Eh
Zero-point correction 0.885660 Eh
Thermal correction to Energy 0.945451 Eh
Thermal correction to Enthalpy 0.946395 Eh
Thermal correction to Gibbs Free Energy 0.796201 Eh
Sum of electronic and zero-point Energies -8978.645841 Eh
Sum of electronic and thermal Energies -8978.586050 Eh
Sum of electronic and thermal Enthalpies -8978.585106 Eh
Sum of electronic and thermal Free Energies -8978.735301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0002 -0.0015 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-701.0853 -546.7352 -522.0868 -61.9314 45.6255 5.1506

Report data Creative Commons License
This HTML file Creative Commons License