GENERAL INFO

Title: /Cationic_system i9-+
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C50H47CuIN10O3S
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: 1 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: -3312.38870215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2686 -16.5366 -4.5237 21.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.7982 -381.0892 -306.9392 -68.8796 -8.7132 -26.7310

JOB |

Energies

Energy Value Units
SCF Done: -3312.38870215 Eh
Zero-point correction 0.892887 Eh
Thermal correction to Energy 0.953924 Eh
Thermal correction to Enthalpy 0.954868 Eh
Thermal correction to Gibbs Free Energy 0.789958 Eh
Sum of electronic and zero-point Energies -3311.495815 Eh
Sum of electronic and thermal Energies -3311.434778 Eh
Sum of electronic and thermal Enthalpies -3311.433834 Eh
Sum of electronic and thermal Free Energies -3311.598744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2686 -16.5366 -4.5237 21.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.7980 -381.0892 -306.9390 -68.8797 -8.7132 -26.7310

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