GENERAL INFO

Title: ss1-2H
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2364
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: C14H24N4O28V10
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -2 1

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: -3588.95461462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-387.9588 -678.4685 -294.4531 835.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-16152.6373 -48498.5880 -9099.0413 -27420.1375 -11856.8811 -20805.8681

JOB |

Energies

Energy Value Units
SCF Done: -3588.95461462 Eh
Zero-point correction 0.488124 Eh
Thermal correction to Energy 0.549961 Eh
Thermal correction to Enthalpy 0.550905 Eh
Thermal correction to Gibbs Free Energy 0.392361 Eh
Sum of electronic and zero-point Energies -3588.466491 Eh
Sum of electronic and thermal Energies -3588.404654 Eh
Sum of electronic and thermal Enthalpies -3588.403710 Eh
Sum of electronic and thermal Free Energies -3588.562253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-387.9588 -678.4685 -294.4531 835.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-16152.6366 -48498.5890 -9099.0411 -27420.1371 -11856.8806 -20805.8680

Report data Creative Commons License
This HTML file Creative Commons License