GENERAL INFO

Title: ss1-e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2365
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: -3588.13892950 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-970.2447 -1712.4463 -728.8952 2098.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-39770.1477 -122778.3331 -22373.1408 -69214.1517 -29418.2554 -51977.7938

JOB |

Energies

Energy Value Units
SCF Done: -3588.13892950 Eh
Zero-point correction 0.461011 Eh
Thermal correction to Energy 0.522576 Eh
Thermal correction to Enthalpy 0.523520 Eh
Thermal correction to Gibbs Free Energy 0.365350 Eh
Sum of electronic and zero-point Energies -3587.677918 Eh
Sum of electronic and thermal Energies -3587.616354 Eh
Sum of electronic and thermal Enthalpies -3587.615409 Eh
Sum of electronic and thermal Free Energies -3587.773580 Eh

Spin

S^2

S**2 before annihilation = 0.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-970.2447 -1712.4463 -728.8952 2098.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-39770.1468 -122778.3332 -22373.1410 -69214.1510 -29418.2552 -51977.7941

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