GENERAL INFO

Title: ss3-2H
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2382
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: -3588.96441500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-66.3294 -43.3348 -111.8354 137.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-890.6787 -280.5273 -1806.5489 -398.2391 -809.5913 -419.5562

JOB |

Energies

Energy Value Units
SCF Done: -3588.96441500 Eh
Zero-point correction 0.489106 Eh
Thermal correction to Energy 0.550307 Eh
Thermal correction to Enthalpy 0.551251 Eh
Thermal correction to Gibbs Free Energy 0.399157 Eh
Sum of electronic and zero-point Energies -3588.475309 Eh
Sum of electronic and thermal Energies -3588.414108 Eh
Sum of electronic and thermal Enthalpies -3588.413164 Eh
Sum of electronic and thermal Free Energies -3588.565258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-66.3294 -43.3348 -111.8354 137.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-890.6788 -280.5275 -1806.5488 -398.2391 -809.5913 -419.5562

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