GENERAL INFO

Title: 1c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C12H11CuN4O5
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: -1 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: -1255.43774291 Eh

Spin

S^2

S**2 before annihilation = 0.7791

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1542 -1.9499 8.8459 9.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4670 -188.8403 -147.9745 -17.5831 -4.4076 -60.0746

JOB |

Energies

Energy Value Units
SCF Done: -1255.43774291 Eh
Zero-point correction 0.230081 Eh
Thermal correction to Energy 0.251228 Eh
Thermal correction to Enthalpy 0.252172 Eh
Thermal correction to Gibbs Free Energy 0.180434 Eh
Sum of electronic and zero-point Energies -1255.207662 Eh
Sum of electronic and thermal Energies -1255.186515 Eh
Sum of electronic and thermal Enthalpies -1255.185571 Eh
Sum of electronic and thermal Free Energies -1255.257308 Eh

Spin

S^2

S**2 before annihilation = 0.7791

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1542 -1.9499 8.8459 9.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4670 -188.8403 -147.9745 -17.5831 -4.4076 -60.0746

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