GENERAL INFO

Title: /MECP/MECP4/Cat MECP4+
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C36H34CuN10O3S
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: 1 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: -2759.61102460 Eh
Zero-point correction 0.663585 Eh
Thermal correction to Energy 0.705000 Eh
Thermal correction to Enthalpy 0.705944 Eh
Thermal correction to Gibbs Free Energy 0.584417 Eh
Sum of electronic and zero-point Energies -2758.947439 Eh
Sum of electronic and thermal Energies -2758.906025 Eh
Sum of electronic and thermal Enthalpies -2758.905081 Eh
Sum of electronic and thermal Free Energies -2759.026607 Eh

Spin

S^2

S**2 before annihilation = 2.0090

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1480 -10.8917 -1.9137 11.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7419 -269.3276 -226.0812 -40.0006 39.6879 -16.4263

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