GENERAL INFO

Title: ss2-2H-e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2372
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: -3589.11643724 Eh

Spin

S^2

S**2 before annihilation = 0.7634

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1001.8322 -1145.8823 -583.8165 1630.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-69930.5747 -91543.6796 -24120.7670 -79608.3664 -40602.8569 -46512.3543

JOB |

Energies

Energy Value Units
SCF Done: -3589.11643724 Eh
Zero-point correction 0.486287 Eh
Thermal correction to Energy 0.548031 Eh
Thermal correction to Enthalpy 0.548975 Eh
Thermal correction to Gibbs Free Energy 0.391124 Eh
Sum of electronic and zero-point Energies -3588.630151 Eh
Sum of electronic and thermal Energies -3588.568406 Eh
Sum of electronic and thermal Enthalpies -3588.567462 Eh
Sum of electronic and thermal Free Energies -3588.725313 Eh

Spin

S^2

S**2 before annihilation = 0.7634

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1001.8322 -1145.8823 -583.8165 1630.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-69930.5744 -91543.6799 -24120.7669 -79608.3663 -40602.8567 -46512.3543

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