GENERAL INFO

Title: ss4-2H
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2391
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: -3588.95716458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-156.6502 -134.6624 -187.4378 278.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-2824.7568 -2221.2747 -4063.4402 -2087.1631 -3012.0510 -2736.2478

JOB |

Energies

Energy Value Units
SCF Done: -3588.95716458 Eh
Zero-point correction 0.487841 Eh
Thermal correction to Energy 0.549676 Eh
Thermal correction to Enthalpy 0.550620 Eh
Thermal correction to Gibbs Free Energy 0.391575 Eh
Sum of electronic and zero-point Energies -3588.469324 Eh
Sum of electronic and thermal Energies -3588.407488 Eh
Sum of electronic and thermal Enthalpies -3588.406544 Eh
Sum of electronic and thermal Free Energies -3588.565589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-156.6502 -134.6624 -187.4378 278.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-2824.7557 -2221.2744 -4063.4400 -2087.1625 -3012.0503 -2736.2474

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