GENERAL INFO

Title: /L1 1c-1H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C12H12CuN4O5
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: 0 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: -1255.91235712 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7582 5.9277 10.0575 13.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6661 -129.3760 -146.9642 -0.9323 -3.0192 -42.8367

JOB |

Energies

Energy Value Units
SCF Done: -1255.91235712 Eh
Zero-point correction 0.243688 Eh
Thermal correction to Energy 0.265214 Eh
Thermal correction to Enthalpy 0.266158 Eh
Thermal correction to Gibbs Free Energy 0.191777 Eh
Sum of electronic and zero-point Energies -1255.668669 Eh
Sum of electronic and thermal Energies -1255.647143 Eh
Sum of electronic and thermal Enthalpies -1255.646199 Eh
Sum of electronic and thermal Free Energies -1255.720580 Eh

Spin

S^2

S**2 before annihilation = 0.7575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7582 5.9277 10.0575 13.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6661 -129.3760 -146.9642 -0.9323 -3.0192 -42.8367

Report data Creative Commons License
This HTML file Creative Commons License