GENERAL INFO

Title: ss2-2H
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2373
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: C14H24N4O28V10
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: -2 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: -3588.95777673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-662.6232 -772.6906 -388.1731 1089.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-45930.7087 -62505.4064 -16133.7529 -53265.7250 -26797.4368 -31328.4165

JOB |

Energies

Energy Value Units
SCF Done: -3588.95777673 Eh
Zero-point correction 0.488125 Eh
Thermal correction to Energy 0.549829 Eh
Thermal correction to Enthalpy 0.550773 Eh
Thermal correction to Gibbs Free Energy 0.392307 Eh
Sum of electronic and zero-point Energies -3588.469651 Eh
Sum of electronic and thermal Energies -3588.407948 Eh
Sum of electronic and thermal Enthalpies -3588.407004 Eh
Sum of electronic and thermal Free Energies -3588.565470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-662.6232 -772.6906 -388.1731 1089.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-45930.7090 -62505.4071 -16133.7525 -53265.7256 -26797.4367 -31328.4164

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