GENERAL INFO

Title: ss3-2H-e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2381
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: -3589.11357509 Eh

Spin

S^2

S**2 before annihilation = 0.7639

Dipole moment (Debye)

Dipole moment

X Y Z Total
-87.4828 -96.1172 -181.9539 223.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-954.7389 -913.1834 -2753.2365 -626.1877 -1204.2021 -1260.3594

JOB |

Energies

Energy Value Units
SCF Done: -3589.11357509 Eh
Zero-point correction 0.486711 Eh
Thermal correction to Energy 0.548517 Eh
Thermal correction to Enthalpy 0.549461 Eh
Thermal correction to Gibbs Free Energy 0.392024 Eh
Sum of electronic and zero-point Energies -3588.626864 Eh
Sum of electronic and thermal Energies -3588.565058 Eh
Sum of electronic and thermal Enthalpies -3588.564114 Eh
Sum of electronic and thermal Free Energies -3588.721551 Eh

Spin

S^2

S**2 before annihilation = 0.7639

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-87.4828 -96.1172 -181.9539 223.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-954.7388 -913.1834 -2753.2365 -626.1876 -1204.2020 -1260.3595

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