GENERAL INFO

Title: /L4 1d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17751
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: -1560.46221970 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7504 4.4448 4.3054 13.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.8361 -246.3468 -205.7568 -6.6740 -3.5995 -45.0976

JOB |

Energies

Energy Value Units
SCF Done: -1560.46221970 Eh
Zero-point correction 0.307514 Eh
Thermal correction to Energy 0.336458 Eh
Thermal correction to Enthalpy 0.337403 Eh
Thermal correction to Gibbs Free Energy 0.248051 Eh
Sum of electronic and zero-point Energies -1560.154705 Eh
Sum of electronic and thermal Energies -1560.125761 Eh
Sum of electronic and thermal Enthalpies -1560.124817 Eh
Sum of electronic and thermal Free Energies -1560.214169 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7504 4.4447 4.3054 13.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.8361 -246.3468 -205.7568 -6.6740 -3.5995 -45.0975

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