GENERAL INFO

Title: ss3-H
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2386
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: -3588.48892012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-94.9934 -90.2123 -164.2592 210.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-1077.1901 -755.2664 -2291.5462 -640.7058 -1194.4309 -986.5221

JOB |

Energies

Energy Value Units
SCF Done: -3588.48892012 Eh
Zero-point correction 0.474072 Eh
Thermal correction to Energy 0.534738 Eh
Thermal correction to Enthalpy 0.535682 Eh
Thermal correction to Gibbs Free Energy 0.381421 Eh
Sum of electronic and zero-point Energies -3588.014848 Eh
Sum of electronic and thermal Energies -3587.954182 Eh
Sum of electronic and thermal Enthalpies -3587.953238 Eh
Sum of electronic and thermal Free Energies -3588.107499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-94.9934 -90.2123 -164.2593 210.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-1077.1899 -755.2669 -2291.5470 -640.7058 -1194.4307 -986.5226

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