GENERAL INFO

Title: ss5-2H-e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2399
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: -3589.12688590 Eh

Spin

S^2

S**2 before annihilation = 0.7637

Dipole moment (Debye)

Dipole moment

X Y Z Total
-442.8271 -208.6944 -152.2153 512.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-13568.9635 -3552.7246 -2150.8519 -6497.2698 -4805.9323 -2238.2161

JOB |

Energies

Energy Value Units
SCF Done: -3589.12688590 Eh
Zero-point correction 0.487232 Eh
Thermal correction to Energy 0.548472 Eh
Thermal correction to Enthalpy 0.549417 Eh
Thermal correction to Gibbs Free Energy 0.397062 Eh
Sum of electronic and zero-point Energies -3588.639654 Eh
Sum of electronic and thermal Energies -3588.578414 Eh
Sum of electronic and thermal Enthalpies -3588.577469 Eh
Sum of electronic and thermal Free Energies -3588.729824 Eh

Spin

S^2

S**2 before annihilation = 0.7637

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-442.8271 -208.6944 -152.2153 512.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-13568.9638 -3552.7248 -2150.8518 -6497.2701 -4805.9323 -2238.2161

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