GENERAL INFO

Title: ss1-H
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2368
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: C14H23N4O28V10
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: -3 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: -3588.48381836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-591.2245 -1041.2185 -436.1843 1274.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-24779.6731 -75843.2918 -13289.7667 -42748.1477 -17879.7316 -31521.1304

JOB |

Energies

Energy Value Units
SCF Done: -3588.48381836 Eh
Zero-point correction 0.474496 Eh
Thermal correction to Energy 0.536261 Eh
Thermal correction to Enthalpy 0.537206 Eh
Thermal correction to Gibbs Free Energy 0.377569 Eh
Sum of electronic and zero-point Energies -3588.009322 Eh
Sum of electronic and thermal Energies -3587.947557 Eh
Sum of electronic and thermal Enthalpies -3587.946613 Eh
Sum of electronic and thermal Free Energies -3588.106249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-591.2245 -1041.2185 -436.1843 1274.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-24779.6728 -75843.2913 -13289.7685 -42748.1473 -17879.7327 -31521.1324

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