GENERAL INFO

Title: ss1
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2369
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: -3587.99834749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-783.8483 -1397.9716 -580.1989 1704.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-32538.2242 -102329.9130 -17639.8866 -57069.4760 -23640.8961 -42232.7470

JOB |

Energies

Energy Value Units
SCF Done: -3587.99834748 Eh
Zero-point correction 0.461333 Eh
Thermal correction to Energy 0.522644 Eh
Thermal correction to Enthalpy 0.523588 Eh
Thermal correction to Gibbs Free Energy 0.366975 Eh
Sum of electronic and zero-point Energies -3587.537014 Eh
Sum of electronic and thermal Energies -3587.475703 Eh
Sum of electronic and thermal Enthalpies -3587.474759 Eh
Sum of electronic and thermal Free Energies -3587.631373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-783.8483 -1397.9716 -580.1989 1704.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-32538.2237 -102329.9150 -17639.8862 -57069.4762 -23640.8958 -42232.7470

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