GENERAL INFO

Title: ss3-H-2e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2384
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: -5 3

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: -3588.76226365 Eh

Spin

S^2

S**2 before annihilation = 2.0252

Dipole moment (Debye)

Dipole moment

X Y Z Total
-152.3768 -181.3927 -283.0782 369.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-1468.0166 -1737.0022 -3859.2203 -1193.6608 -1869.3154 -2116.6043

JOB |

Energies

Energy Value Units
SCF Done: -3588.76226365 Eh
Zero-point correction 0.471082 Eh
Thermal correction to Energy 0.532883 Eh
Thermal correction to Enthalpy 0.533827 Eh
Thermal correction to Gibbs Free Energy 0.375392 Eh
Sum of electronic and zero-point Energies -3588.291181 Eh
Sum of electronic and thermal Energies -3588.229381 Eh
Sum of electronic and thermal Enthalpies -3588.228437 Eh
Sum of electronic and thermal Free Energies -3588.386872 Eh

Spin

S^2

S**2 before annihilation = 2.0252

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-152.3768 -181.3927 -283.0782 369.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-1468.0166 -1737.0021 -3859.2204 -1193.6607 -1869.3154 -2116.6042

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