GENERAL INFO

Title: /Cationic_system i6-+
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C44H42CuN10O3S
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: -3069.39713595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.3741 -13.3213 -3.8429 26.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4759 -281.9891 -263.7348 -40.3925 8.6579 -22.5868

JOB |

Energies

Energy Value Units
SCF Done: -3069.39713595 Eh
Zero-point correction 0.804831 Eh
Thermal correction to Energy 0.857011 Eh
Thermal correction to Enthalpy 0.857955 Eh
Thermal correction to Gibbs Free Energy 0.713140 Eh
Sum of electronic and zero-point Energies -3068.592305 Eh
Sum of electronic and thermal Energies -3068.540125 Eh
Sum of electronic and thermal Enthalpies -3068.539181 Eh
Sum of electronic and thermal Free Energies -3068.683995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.3741 -13.3214 -3.8429 26.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4756 -281.9889 -263.7348 -40.3927 8.6580 -22.5867

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