GENERAL INFO

Title: MECP-A-S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19235
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 1

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: -1255.62429553 Eh
Zero-point correction 0.225305 Eh
Thermal correction to Energy 0.246679 Eh
Thermal correction to Enthalpy 0.247623 Eh
Thermal correction to Gibbs Free Energy 0.175936 Eh
Sum of electronic and zero-point Energies -1255.398990 Eh
Sum of electronic and thermal Energies -1255.377617 Eh
Sum of electronic and thermal Enthalpies -1255.376673 Eh
Sum of electronic and thermal Free Energies -1255.448360 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9891 3.3924 3.6687 5.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7170 -224.5067 -182.1849 -22.9003 -2.8233 -54.5095

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