GENERAL INFO

Title: ss4-e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2392
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: C14H22N4O28V10
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -5 2

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: -3588.14286249 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-424.8751 -325.5597 -508.5063 738.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-7919.0039 -4872.1918 -11346.3529 -5666.9768 -8987.7677 -6964.3996

JOB |

Energies

Energy Value Units
SCF Done: -3588.14286248 Eh
Zero-point correction 0.460130 Eh
Thermal correction to Energy 0.521548 Eh
Thermal correction to Enthalpy 0.522492 Eh
Thermal correction to Gibbs Free Energy 0.364933 Eh
Sum of electronic and zero-point Energies -3587.682732 Eh
Sum of electronic and thermal Energies -3587.621314 Eh
Sum of electronic and thermal Enthalpies -3587.620370 Eh
Sum of electronic and thermal Free Energies -3587.777930 Eh

Spin

S^2

S**2 before annihilation = 0.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-424.8751 -325.5597 -508.5063 738.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-7919.0041 -4872.1916 -11346.3527 -5666.9768 -8987.7677 -6964.3995

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