GENERAL INFO

Title: ss3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2387
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: -3588.00187282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-120.1322 -131.8039 -219.1612 282.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-1258.9259 -1151.0142 -2919.6144 -845.3074 -1455.3168 -1462.6679

JOB |

Energies

Energy Value Units
SCF Done: -3588.00187282 Eh
Zero-point correction 0.460538 Eh
Thermal correction to Energy 0.520878 Eh
Thermal correction to Enthalpy 0.521823 Eh
Thermal correction to Gibbs Free Energy 0.369104 Eh
Sum of electronic and zero-point Energies -3587.541334 Eh
Sum of electronic and thermal Energies -3587.480994 Eh
Sum of electronic and thermal Enthalpies -3587.480050 Eh
Sum of electronic and thermal Free Energies -3587.632769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-120.1322 -131.8039 -219.1612 282.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-1258.9259 -1151.0140 -2919.6146 -845.3074 -1455.3168 -1462.6679

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