GENERAL INFO

Title: ss3-e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2383
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: -3588.14019049 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
-150.5708 -182.9715 -280.9820 367.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-1453.1533 -1749.5498 -3808.3309 -1184.0867 -1850.3350 -2100.3757

JOB |

Energies

Energy Value Units
SCF Done: -3588.14019049 Eh
Zero-point correction 0.459693 Eh
Thermal correction to Energy 0.521144 Eh
Thermal correction to Enthalpy 0.522088 Eh
Thermal correction to Gibbs Free Energy 0.363356 Eh
Sum of electronic and zero-point Energies -3587.680497 Eh
Sum of electronic and thermal Energies -3587.619047 Eh
Sum of electronic and thermal Enthalpies -3587.618102 Eh
Sum of electronic and thermal Free Energies -3587.776834 Eh

Spin

S^2

S**2 before annihilation = 0.7623

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-150.5708 -182.9715 -280.9821 367.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-1453.1532 -1749.5497 -3808.3310 -1184.0867 -1850.3350 -2100.3757

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