GENERAL INFO

Title: ss1-2H-2e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2362
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: -4 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: -3589.25166927 Eh

Spin

S^2

S**2 before annihilation = 2.0255

Dipole moment (Debye)

Dipole moment

X Y Z Total
-785.9089 -1384.7834 -584.8312 1696.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-32693.2042 -100480.2842 -17933.1089 -56684.0180 -23902.3271 -42154.6162

JOB |

Energies

Energy Value Units
SCF Done: -3589.25166927 Eh
Zero-point correction 0.485195 Eh
Thermal correction to Energy 0.547435 Eh
Thermal correction to Enthalpy 0.548379 Eh
Thermal correction to Gibbs Free Energy 0.388315 Eh
Sum of electronic and zero-point Energies -3588.766474 Eh
Sum of electronic and thermal Energies -3588.704235 Eh
Sum of electronic and thermal Enthalpies -3588.703290 Eh
Sum of electronic and thermal Free Energies -3588.863354 Eh

Spin

S^2

S**2 before annihilation = 2.0255

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-785.9089 -1384.7834 -584.8312 1696.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-32693.2043 -100480.2839 -17933.1087 -56684.0181 -23902.3270 -42154.6159

Report data Creative Commons License
This HTML file Creative Commons License