GENERAL INFO

Title: ss5-H-e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2403
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: C14H23N4O28V10
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: -4 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: -3588.64472792 Eh

Spin

S^2

S**2 before annihilation = 0.7630

Dipole moment (Debye)

Dipole moment

X Y Z Total
-566.8869 -282.7885 -200.5093 664.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-16801.5795 -4732.6766 -2654.7458 -8413.7957 -6044.8786 -2986.3271

JOB |

Energies

Energy Value Units
SCF Done: -3588.64472792 Eh
Zero-point correction 0.473048 Eh
Thermal correction to Energy 0.533969 Eh
Thermal correction to Enthalpy 0.534913 Eh
Thermal correction to Gibbs Free Energy 0.382990 Eh
Sum of electronic and zero-point Energies -3588.171680 Eh
Sum of electronic and thermal Energies -3588.110759 Eh
Sum of electronic and thermal Enthalpies -3588.109815 Eh
Sum of electronic and thermal Free Energies -3588.261738 Eh

Spin

S^2

S**2 before annihilation = 0.7630

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-566.8869 -282.7885 -200.5093 664.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-16801.5800 -4732.6768 -2654.7456 -8413.7959 -6044.8784 -2986.3270

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