GENERAL INFO

Title: ss3-2e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2379
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: C14H22N4O28V10
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -6 3

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: -3588.25691994 Eh

Spin

S^2

S**2 before annihilation = 2.0233

Dipole moment (Debye)

Dipole moment

X Y Z Total
-178.8703 -224.9062 -339.9220 445.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-1653.2407 -2160.4394 -4577.1767 -1418.1184 -2186.0003 -2624.1191

JOB |

Energies

Energy Value Units
SCF Done: -3588.25691994 Eh
Zero-point correction 0.457531 Eh
Thermal correction to Energy 0.518032 Eh
Thermal correction to Enthalpy 0.518976 Eh
Thermal correction to Gibbs Free Energy 0.365911 Eh
Sum of electronic and zero-point Energies -3587.799389 Eh
Sum of electronic and thermal Energies -3587.738888 Eh
Sum of electronic and thermal Enthalpies -3587.737944 Eh
Sum of electronic and thermal Free Energies -3587.891009 Eh

Spin

S^2

S**2 before annihilation = 2.0233

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-178.8703 -224.9062 -339.9220 445.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-1653.2408 -2160.4394 -4577.1770 -1418.1184 -2186.0005 -2624.1192

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