GENERAL INFO

Title: /Cl_system i5-Cl-s-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C44H42ClCuN10O3S
Calculation type: Single point Structure
Method(s): RB3LYP - 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: -3529.74269973 Eh
Zero-point correction 0.804367 Eh
Thermal correction to Energy 0.858710 Eh
Thermal correction to Enthalpy 0.859654 Eh
Thermal correction to Gibbs Free Energy 0.711401 Eh
Sum of electronic and zero-point Energies -3528.938333 Eh
Sum of electronic and thermal Energies -3528.883990 Eh
Sum of electronic and thermal Enthalpies -3528.883046 Eh
Sum of electronic and thermal Free Energies -3529.031299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1675 -8.2310 -2.5260 10.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.3928 -399.8491 -274.9383 -18.4005 45.4011 -6.5717

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