GENERAL INFO

Title: ss2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2378
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: C14H22N4O28V10
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: -4 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: -3588.00676890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1348.5065 -1516.1837 -787.0132 2176.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-94966.9117 -120100.7305 -32758.4212 -106334.8242 -55272.9913 -62182.3410

JOB |

Energies

Energy Value Units
SCF Done: -3588.00676890 Eh
Zero-point correction 0.461311 Eh
Thermal correction to Energy 0.522475 Eh
Thermal correction to Enthalpy 0.523419 Eh
Thermal correction to Gibbs Free Energy 0.367290 Eh
Sum of electronic and zero-point Energies -3587.545458 Eh
Sum of electronic and thermal Energies -3587.484294 Eh
Sum of electronic and thermal Enthalpies -3587.483350 Eh
Sum of electronic and thermal Free Energies -3587.639479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1348.5065 -1516.1837 -787.0132 2176.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-94966.9121 -120100.7307 -32758.4210 -106334.8247 -55272.9912 -62182.3410

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