GENERAL INFO

Title: /L4 1a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C14H14CuN4O6
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: -1408.91190830 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4612 4.4837 -1.2412 7.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8250 -266.1543 -220.6168 -2.5467 -8.1132 -52.8731

JOB |

Energies

Energy Value Units
SCF Done: -1408.91190830 Eh
Zero-point correction 0.282617 Eh
Thermal correction to Energy 0.306617 Eh
Thermal correction to Enthalpy 0.307562 Eh
Thermal correction to Gibbs Free Energy 0.229176 Eh
Sum of electronic and zero-point Energies -1408.629291 Eh
Sum of electronic and thermal Energies -1408.605291 Eh
Sum of electronic and thermal Enthalpies -1408.604347 Eh
Sum of electronic and thermal Free Energies -1408.682733 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4612 4.4837 -1.2412 7.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8250 -266.1543 -220.6168 -2.5467 -8.1132 -52.8731

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