GENERAL INFO

Title: /L2 1a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C14H14CuN4O4
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: -1258.49310146 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7542 3.9084 0.2896 7.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2804 -256.1514 -202.4347 -15.5827 -11.5349 -70.5502

JOB |

Energies

Energy Value Units
SCF Done: -1258.49310146 Eh
Zero-point correction 0.272080 Eh
Thermal correction to Energy 0.294413 Eh
Thermal correction to Enthalpy 0.295357 Eh
Thermal correction to Gibbs Free Energy 0.220309 Eh
Sum of electronic and zero-point Energies -1258.221021 Eh
Sum of electronic and thermal Energies -1258.198689 Eh
Sum of electronic and thermal Enthalpies -1258.197745 Eh
Sum of electronic and thermal Free Energies -1258.272793 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7542 3.9084 0.2896 7.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2804 -256.1514 -202.4347 -15.5827 -11.5349 -70.5502

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