GENERAL INFO

Title: /MECP/MECP5/Cl MECP5_Cl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C44H42ClCuN10O3S
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 1

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: -3529.72571339 Eh
Zero-point correction 0.801054 Eh
Thermal correction to Energy 0.853212 Eh
Thermal correction to Enthalpy 0.854156 Eh
Thermal correction to Gibbs Free Energy 0.710360 Eh
Sum of electronic and zero-point Energies -3528.924659 Eh
Sum of electronic and thermal Energies -3528.872501 Eh
Sum of electronic and thermal Enthalpies -3528.871557 Eh
Sum of electronic and thermal Free Energies -3529.015354 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3393 -9.6332 -6.8701 12.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.3189 -409.7155 -250.0954 -19.9714 35.5268 -12.9039

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