GENERAL INFO

Title: ss2-e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2374
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: -3588.14531673 Eh

Spin

S^2

S**2 before annihilation = 0.7627

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1687.2763 -1884.5364 -979.5340 2712.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-118907.8393 -148429.2038 -40494.9425 -132342.7194 -68818.8957 -76929.6040

JOB |

Energies

Energy Value Units
SCF Done: -3588.14531673 Eh
Zero-point correction 0.459456 Eh
Thermal correction to Energy 0.520878 Eh
Thermal correction to Enthalpy 0.521822 Eh
Thermal correction to Gibbs Free Energy 0.364250 Eh
Sum of electronic and zero-point Energies -3587.685860 Eh
Sum of electronic and thermal Energies -3587.624439 Eh
Sum of electronic and thermal Enthalpies -3587.623495 Eh
Sum of electronic and thermal Free Energies -3587.781067 Eh

Spin

S^2

S**2 before annihilation = 0.7627

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1687.2763 -1884.5364 -979.5340 2712.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-118907.8453 -148429.2008 -40494.9431 -132342.7212 -68818.8979 -76929.6037

Report data Creative Commons License
This HTML file Creative Commons License