GENERAL INFO

Title: MECP-A-T
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C12H11CuN4O5
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -2 3

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: -1255.62429640 Eh
Zero-point correction 0.225528 Eh
Thermal correction to Energy 0.247138 Eh
Thermal correction to Enthalpy 0.248083 Eh
Thermal correction to Gibbs Free Energy 0.173322 Eh
Sum of electronic and zero-point Energies -1255.398768 Eh
Sum of electronic and thermal Energies -1255.377158 Eh
Sum of electronic and thermal Enthalpies -1255.376214 Eh
Sum of electronic and thermal Free Energies -1255.450974 Eh

Spin

S^2

S**2 before annihilation = 2.0108

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7294 -0.6043 9.5184 10.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4385 -221.0763 -176.9326 -20.9518 -7.6248 -64.9471

Report data Creative Commons License
This HTML file Creative Commons License