GENERAL INFO

Title: ss4-H-2e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2393
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: -5 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: -3588.77142443 Eh

Spin

S^2

S**2 before annihilation = 2.0279

Dipole moment (Debye)

Dipole moment

X Y Z Total
-439.3283 -329.8650 -508.5696 748.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-8529.0938 -5018.9092 -11338.0648 -6003.5497 -9321.3027 -7072.7685

JOB |

Energies

Energy Value Units
SCF Done: -3588.77142443 Eh
Zero-point correction 0.470607 Eh
Thermal correction to Energy 0.531678 Eh
Thermal correction to Enthalpy 0.532623 Eh
Thermal correction to Gibbs Free Energy 0.376264 Eh
Sum of electronic and zero-point Energies -3588.300818 Eh
Sum of electronic and thermal Energies -3588.239746 Eh
Sum of electronic and thermal Enthalpies -3588.238802 Eh
Sum of electronic and thermal Free Energies -3588.395161 Eh

Spin

S^2

S**2 before annihilation = 2.0279

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-439.3283 -329.8650 -508.5696 748.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-8529.0936 -5018.9090 -11338.0651 -6003.5495 -9321.3028 -7072.7685

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