GENERAL INFO

Title: ss2-H
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2377
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: -3588.48810673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1005.8459 -1147.0261 -583.9597 1633.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-70484.5219 -91704.6252 -24145.5758 -80000.8781 -40787.3929 -46570.7987

JOB |

Energies

Energy Value Units
SCF Done: -3588.48810673 Eh
Zero-point correction 0.474183 Eh
Thermal correction to Energy 0.534928 Eh
Thermal correction to Enthalpy 0.535873 Eh
Thermal correction to Gibbs Free Energy 0.381438 Eh
Sum of electronic and zero-point Energies -3588.013923 Eh
Sum of electronic and thermal Energies -3587.953178 Eh
Sum of electronic and thermal Enthalpies -3587.952234 Eh
Sum of electronic and thermal Free Energies -3588.106668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1005.8458 -1147.0261 -583.9597 1633.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-70484.5183 -91704.6287 -24145.5767 -80000.8778 -40787.3927 -46570.8004

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