GENERAL INFO

Title: ss5
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2405
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: C14H22N4O28V10
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -4 1

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3588.01721891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-567.5628 -277.1877 -201.9911 663.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-16834.1820 -4566.3154 -2673.3768 -8269.4239 -6094.3872 -2934.7924

JOB |

Energies

Energy Value Units
SCF Done: -3588.01721891 Eh
Zero-point correction 0.460938 Eh
Thermal correction to Energy 0.521560 Eh
Thermal correction to Enthalpy 0.522504 Eh
Thermal correction to Gibbs Free Energy 0.371445 Eh
Sum of electronic and zero-point Energies -3587.556281 Eh
Sum of electronic and thermal Energies -3587.495659 Eh
Sum of electronic and thermal Enthalpies -3587.494715 Eh
Sum of electronic and thermal Free Energies -3587.645774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-567.5628 -277.1877 -201.9911 663.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-16834.1813 -4566.3154 -2673.3768 -8269.4239 -6094.3874 -2934.7925

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