GENERAL INFO

Title: ss4-2H-e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2390
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: C14H24N4O28V10
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: -3 2

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: -3589.11425596 Eh

Spin

S^2

S**2 before annihilation = 0.7646

Dipole moment (Debye)

Dipole moment

X Y Z Total
-247.7825 -198.4868 -290.2828 430.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-4583.0994 -3114.2281 -6296.4238 -3304.0865 -4980.3613 -4106.6619

JOB |

Energies

Energy Value Units
SCF Done: -3589.11425596 Eh
Zero-point correction 0.486302 Eh
Thermal correction to Energy 0.548240 Eh
Thermal correction to Enthalpy 0.549185 Eh
Thermal correction to Gibbs Free Energy 0.390382 Eh
Sum of electronic and zero-point Energies -3588.627954 Eh
Sum of electronic and thermal Energies -3588.566015 Eh
Sum of electronic and thermal Enthalpies -3588.565071 Eh
Sum of electronic and thermal Free Energies -3588.723874 Eh

Spin

S^2

S**2 before annihilation = 0.7646

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-247.7825 -198.4868 -290.2828 430.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-4583.0996 -3114.2281 -6296.4236 -3304.0866 -4980.3613 -4106.6619

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