GENERAL INFO

Title: ss5-H-2e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2402
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: -3588.78084645 Eh

Spin

S^2

S**2 before annihilation = 2.0246

Dipole moment (Debye)

Dipole moment

X Y Z Total
-691.4424 -360.4198 -262.5429 822.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-20110.3195 -5999.2199 -3499.8821 -10434.1061 -7637.5623 -3986.1644

JOB |

Energies

Energy Value Units
SCF Done: -3588.78084645 Eh
Zero-point correction 0.472426 Eh
Thermal correction to Energy 0.533416 Eh
Thermal correction to Enthalpy 0.534360 Eh
Thermal correction to Gibbs Free Energy 0.381834 Eh
Sum of electronic and zero-point Energies -3588.308420 Eh
Sum of electronic and thermal Energies -3588.247431 Eh
Sum of electronic and thermal Enthalpies -3588.246486 Eh
Sum of electronic and thermal Free Energies -3588.399013 Eh

Spin

S^2

S**2 before annihilation = 2.0246

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-691.4424 -360.4198 -262.5429 822.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-20110.3193 -5999.2194 -3499.8822 -10434.1058 -7637.5625 -3986.1643

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