GENERAL INFO

Title: /Cl_system i1-Cl-s
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C37H35ClCuN9O
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: -2655.46117883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6665 -14.6172 -3.4360 19.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.3617 -274.1483 -225.5768 -34.1976 17.5948 -16.8950

JOB |

Energies

Energy Value Units
SCF Done: -2655.46117883 Eh
Zero-point correction 0.667879 Eh
Thermal correction to Energy 0.712250 Eh
Thermal correction to Enthalpy 0.713194 Eh
Thermal correction to Gibbs Free Energy 0.584218 Eh
Sum of electronic and zero-point Energies -2654.793300 Eh
Sum of electronic and thermal Energies -2654.748929 Eh
Sum of electronic and thermal Enthalpies -2654.747985 Eh
Sum of electronic and thermal Free Energies -2654.876961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6666 -14.6172 -3.4360 19.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.3618 -274.1481 -225.5770 -34.1976 17.5950 -16.8950

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