GENERAL INFO

Title: ss4-2H-2e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2389
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: -3589.25700493 Eh

Spin

S^2

S**2 before annihilation = 2.0277

Dipole moment (Debye)

Dipole moment

X Y Z Total
-340.0187 -262.7530 -399.6097 586.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-6388.7221 -4010.4476 -8824.6503 -4552.0149 -7081.6640 -5572.1482

JOB |

Energies

Energy Value Units
SCF Done: -3589.25700493 Eh
Zero-point correction 0.483623 Eh
Thermal correction to Energy 0.545728 Eh
Thermal correction to Enthalpy 0.546673 Eh
Thermal correction to Gibbs Free Energy 0.388526 Eh
Sum of electronic and zero-point Energies -3588.773382 Eh
Sum of electronic and thermal Energies -3588.711277 Eh
Sum of electronic and thermal Enthalpies -3588.710332 Eh
Sum of electronic and thermal Free Energies -3588.868479 Eh

Spin

S^2

S**2 before annihilation = 2.0277

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-340.0187 -262.7530 -399.6097 586.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-6388.7226 -4010.4476 -8824.6507 -4552.0151 -7081.6645 -5572.1484

Report data Creative Commons License
This HTML file Creative Commons License