GENERAL INFO

Title: /L3 1a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C13H12CuN4O5
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: -1294.38481270 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5731 6.6808 0.3463 9.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2629 -266.8400 -196.7956 -17.4456 -14.1656 -54.8470

JOB |

Energies

Energy Value Units
SCF Done: -1294.38481270 Eh
Zero-point correction 0.249354 Eh
Thermal correction to Energy 0.271003 Eh
Thermal correction to Enthalpy 0.271947 Eh
Thermal correction to Gibbs Free Energy 0.197878 Eh
Sum of electronic and zero-point Energies -1294.135458 Eh
Sum of electronic and thermal Energies -1294.113810 Eh
Sum of electronic and thermal Enthalpies -1294.112866 Eh
Sum of electronic and thermal Free Energies -1294.186935 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5731 6.6808 0.3463 9.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2629 -266.8400 -196.7956 -17.4456 -14.1656 -54.8470

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