GENERAL INFO

Title: ss2-H-2e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2375
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: -3588.77062339 Eh

Spin

S^2

S**2 before annihilation = 2.0259

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1683.2591 -1887.2966 -975.6803 2710.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-118351.7325 -148868.5783 -40171.0093 -132223.0883 -68372.8003 -76742.8586

JOB |

Energies

Energy Value Units
SCF Done: -3588.77062339 Eh
Zero-point correction 0.470673 Eh
Thermal correction to Energy 0.532535 Eh
Thermal correction to Enthalpy 0.533479 Eh
Thermal correction to Gibbs Free Energy 0.375141 Eh
Sum of electronic and zero-point Energies -3588.299950 Eh
Sum of electronic and thermal Energies -3588.238089 Eh
Sum of electronic and thermal Enthalpies -3588.237145 Eh
Sum of electronic and thermal Free Energies -3588.395482 Eh

Spin

S^2

S**2 before annihilation = 2.0259

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1683.2591 -1887.2966 -975.6803 2710.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-118351.7303 -148868.5780 -40171.0089 -132223.0871 -68372.7994 -76742.8582

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