GENERAL INFO

Title: /MECP/MECP4/Cl MECP4Cl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C36H34ClCuN10O3S
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: 0 3

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3219.99376506 Eh
Zero-point correction 0.663727 Eh
Thermal correction to Energy 0.709472 Eh
Thermal correction to Enthalpy 0.710416 Eh
Thermal correction to Gibbs Free Energy 0.574495 Eh
Sum of electronic and zero-point Energies -3219.330038 Eh
Sum of electronic and thermal Energies -3219.284293 Eh
Sum of electronic and thermal Enthalpies -3219.283349 Eh
Sum of electronic and thermal Free Energies -3219.419270 Eh

Spin

S^2

S**2 before annihilation = 2.0089

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4089 0.5056 -2.8475 14.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.5645 -300.2015 -250.4716 13.6755 -3.1827 -48.8364

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