GENERAL INFO

Title: /L2 1c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C14H15CuN4O5
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: -1334.08443807 Eh

Spin

S^2

S**2 before annihilation = 0.7669

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1265 -4.1160 11.4655 12.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9692 -194.8778 -149.7412 -17.2783 -2.2330 -71.3340

JOB |

Energies

Energy Value Units
SCF Done: -1334.08443807 Eh
Zero-point correction 0.285588 Eh
Thermal correction to Energy 0.309980 Eh
Thermal correction to Enthalpy 0.310924 Eh
Thermal correction to Gibbs Free Energy 0.231928 Eh
Sum of electronic and zero-point Energies -1333.798851 Eh
Sum of electronic and thermal Energies -1333.774458 Eh
Sum of electronic and thermal Enthalpies -1333.773514 Eh
Sum of electronic and thermal Free Energies -1333.852510 Eh

Spin

S^2

S**2 before annihilation = 0.7669

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1265 -4.1160 11.4655 12.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9692 -194.8778 -149.7412 -17.2783 -2.2330 -71.3340

Report data Creative Commons License
This HTML file Creative Commons License