GENERAL INFO

Title: /Cl_system i3-Cl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C42H39ClCuIN10O3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -3463.07891043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1565 -27.8441 -7.2404 29.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.8555 -378.6699 -279.9015 -22.1187 0.0565 -37.0885

JOB |

Energies

Energy Value Units
SCF Done: -3463.07891043 Eh
Zero-point correction 0.756256 Eh
Thermal correction to Energy 0.811442 Eh
Thermal correction to Enthalpy 0.812387 Eh
Thermal correction to Gibbs Free Energy 0.660442 Eh
Sum of electronic and zero-point Energies -3462.322655 Eh
Sum of electronic and thermal Energies -3462.267468 Eh
Sum of electronic and thermal Enthalpies -3462.266524 Eh
Sum of electronic and thermal Free Energies -3462.418468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1564 -27.8442 -7.2404 29.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.8553 -378.6697 -279.9014 -22.1187 0.0565 -37.0886

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