GENERAL INFO

Title: ss1-2H-e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2363
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: -3589.11221868 Eh

Spin

S^2

S**2 before annihilation = 0.7637

Dipole moment (Debye)

Dipole moment

X Y Z Total
-584.5776 -1019.5401 -442.6133 1255.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-24227.5504 -72766.6396 -13703.3474 -41382.7505 -17926.8315 -31325.8617

JOB |

Energies

Energy Value Units
SCF Done: -3589.11221868 Eh
Zero-point correction 0.486732 Eh
Thermal correction to Energy 0.548850 Eh
Thermal correction to Enthalpy 0.549795 Eh
Thermal correction to Gibbs Free Energy 0.388667 Eh
Sum of electronic and zero-point Energies -3588.625487 Eh
Sum of electronic and thermal Energies -3588.563368 Eh
Sum of electronic and thermal Enthalpies -3588.562424 Eh
Sum of electronic and thermal Free Energies -3588.723551 Eh

Spin

S^2

S**2 before annihilation = 0.7637

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-584.5776 -1019.5401 -442.6133 1255.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-24227.5502 -72766.6394 -13703.3470 -41382.7503 -17926.8313 -31325.8612

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