GENERAL INFO

Title: ss5-2H-2e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2398
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: C14H24N4O28V10
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 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: -3589.26968016 Eh

Spin

S^2

S**2 before annihilation = 2.0269

Dipole moment (Debye)

Dipole moment

X Y Z Total
-567.9452 -284.9995 -202.3966 666.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-16861.2518 -4788.2002 -2725.5767 -8483.9823 -6094.7528 -3047.2298

JOB |

Energies

Energy Value Units
SCF Done: -3589.26968016 Eh
Zero-point correction 0.484192 Eh
Thermal correction to Energy 0.545487 Eh
Thermal correction to Enthalpy 0.546431 Eh
Thermal correction to Gibbs Free Energy 0.393777 Eh
Sum of electronic and zero-point Energies -3588.785488 Eh
Sum of electronic and thermal Energies -3588.724193 Eh
Sum of electronic and thermal Enthalpies -3588.723249 Eh
Sum of electronic and thermal Free Energies -3588.875904 Eh

Spin

S^2

S**2 before annihilation = 2.0269

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-567.9452 -284.9995 -202.3967 666.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-16861.2530 -4788.1998 -2725.5767 -8483.9824 -6094.7532 -3047.2297

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