GENERAL INFO

Title: ss5-H
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2404
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: -3588.49992555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-441.4219 -208.7896 -142.6791 508.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-13477.6435 -3557.2433 -1926.4796 -6483.2455 -4535.8583 -2085.3232

JOB |

Energies

Energy Value Units
SCF Done: -3588.49992555 Eh
Zero-point correction 0.474760 Eh
Thermal correction to Energy 0.535740 Eh
Thermal correction to Enthalpy 0.536684 Eh
Thermal correction to Gibbs Free Energy 0.384071 Eh
Sum of electronic and zero-point Energies -3588.025165 Eh
Sum of electronic and thermal Energies -3587.964185 Eh
Sum of electronic and thermal Enthalpies -3587.963241 Eh
Sum of electronic and thermal Free Energies -3588.115855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-441.4219 -208.7896 -142.6791 508.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-13477.6429 -3557.2428 -1926.4797 -6483.2450 -4535.8582 -2085.3232

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