GENERAL INFO

Title: /L2 1e
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C14H16CuN4O6
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1410.06865984 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6756 2.9273 3.7363 9.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8721 -265.7520 -203.7145 -38.4458 -19.1357 -67.9341

JOB |

Energies

Energy Value Units
SCF Done: -1410.06865984 Eh
Zero-point correction 0.299507 Eh
Thermal correction to Energy 0.325719 Eh
Thermal correction to Enthalpy 0.326663 Eh
Thermal correction to Gibbs Free Energy 0.242631 Eh
Sum of electronic and zero-point Energies -1409.769153 Eh
Sum of electronic and thermal Energies -1409.742941 Eh
Sum of electronic and thermal Enthalpies -1409.741997 Eh
Sum of electronic and thermal Free Energies -1409.826029 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6756 2.9273 3.7363 9.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8721 -265.7520 -203.7145 -38.4458 -19.1357 -67.9341

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