GENERAL INFO

Title: ss4
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2396
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: -3588.00684634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-339.0110 -265.0914 -403.3097 589.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-6354.9854 -4057.1656 -8965.1913 -4558.2244 -7121.5208 -5672.0755

JOB |

Energies

Energy Value Units
SCF Done: -3588.00684634 Eh
Zero-point correction 0.460926 Eh
Thermal correction to Energy 0.522198 Eh
Thermal correction to Enthalpy 0.523142 Eh
Thermal correction to Gibbs Free Energy 0.365686 Eh
Sum of electronic and zero-point Energies -3587.545921 Eh
Sum of electronic and thermal Energies -3587.484648 Eh
Sum of electronic and thermal Enthalpies -3587.483704 Eh
Sum of electronic and thermal Free Energies -3587.641161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-339.0110 -265.0914 -403.3097 589.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-6354.9857 -4057.1658 -8965.1925 -4558.2245 -7121.5214 -5672.0759

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