GENERAL INFO

Title: /L4 1f
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C14H16CuN4O8
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: -1560.49757776 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9844 1.8584 14.9767 15.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8075 -247.9651 -198.2262 -22.4445 -19.6695 -58.5995

JOB |

Energies

Energy Value Units
SCF Done: -1560.49757776 Eh
Zero-point correction 0.308570 Eh
Thermal correction to Energy 0.336990 Eh
Thermal correction to Enthalpy 0.337934 Eh
Thermal correction to Gibbs Free Energy 0.250044 Eh
Sum of electronic and zero-point Energies -1560.189008 Eh
Sum of electronic and thermal Energies -1560.160588 Eh
Sum of electronic and thermal Enthalpies -1560.159644 Eh
Sum of electronic and thermal Free Energies -1560.247534 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9844 1.8584 14.9767 15.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8075 -247.9650 -198.2262 -22.4445 -19.6695 -58.5995

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