GENERAL INFO

Title: ss3-H-e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2385
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: -3588.62993383 Eh

Spin

S^2

S**2 before annihilation = 0.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
-119.9114 -142.0466 -234.0894 298.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-1208.3998 -1371.2294 -3334.3916 -925.5191 -1560.9568 -1755.4215

JOB |

Energies

Energy Value Units
SCF Done: -3588.62993383 Eh
Zero-point correction 0.472866 Eh
Thermal correction to Energy 0.534383 Eh
Thermal correction to Enthalpy 0.535327 Eh
Thermal correction to Gibbs Free Energy 0.378234 Eh
Sum of electronic and zero-point Energies -3588.157068 Eh
Sum of electronic and thermal Energies -3588.095551 Eh
Sum of electronic and thermal Enthalpies -3588.094606 Eh
Sum of electronic and thermal Free Energies -3588.251699 Eh

Spin

S^2

S**2 before annihilation = 0.7625

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-119.9114 -142.0465 -234.0894 298.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-1208.3998 -1371.2293 -3334.3917 -925.5190 -1560.9568 -1755.4215

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