GENERAL INFO

Title: /Cationic_system i7-+
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C57H54CuIN11O5S2
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: -4186.70239308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5935 13.1235 3.1284 14.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.3038 -404.9004 -347.4764 7.2507 56.0731 0.9197

JOB |

Energies

Energy Value Units
SCF Done: -4186.70239308 Eh
Zero-point correction 1.029532 Eh
Thermal correction to Energy 1.100601 Eh
Thermal correction to Enthalpy 1.101546 Eh
Thermal correction to Gibbs Free Energy 0.916811 Eh
Sum of electronic and zero-point Energies -4185.672861 Eh
Sum of electronic and thermal Energies -4185.601792 Eh
Sum of electronic and thermal Enthalpies -4185.600847 Eh
Sum of electronic and thermal Free Energies -4185.785582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5935 13.1234 3.1285 14.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.3039 -404.9006 -347.4763 7.2506 56.0731 0.9197

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