GENERAL INFO

Title: ss2-H-e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2376
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: C14H23N4O28V10
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: -4 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: -3588.63184806 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1344.1947 -1518.0052 -781.6962 2173.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-94368.7548 -120398.2679 -32309.0080 -106127.5360 -54708.6702 -61842.2047

JOB |

Energies

Energy Value Units
SCF Done: -3588.63184806 Eh
Zero-point correction 0.472371 Eh
Thermal correction to Energy 0.533889 Eh
Thermal correction to Enthalpy 0.534833 Eh
Thermal correction to Gibbs Free Energy 0.377869 Eh
Sum of electronic and zero-point Energies -3588.159477 Eh
Sum of electronic and thermal Energies -3588.097959 Eh
Sum of electronic and thermal Enthalpies -3588.097015 Eh
Sum of electronic and thermal Free Energies -3588.253979 Eh

Spin

S^2

S**2 before annihilation = 0.7621

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1344.1947 -1518.0052 -781.6962 2173.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-94368.7548 -120398.2672 -32309.0076 -106127.5356 -54708.6699 -61842.2041

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