GENERAL INFO

Title: /Cl_system i5-Cl-t
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C44H42ClCuN10O3S
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -3529.73547997 Eh

Spin

S^2

S**2 before annihilation = 2.0318

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8424 -3.6159 2.3871 14.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.3066 -375.4131 -302.4661 -2.3201 63.7003 -18.9242

JOB |

Energies

Energy Value Units
SCF Done: -3529.73547997 Eh
Zero-point correction 0.803456 Eh
Thermal correction to Energy 0.857787 Eh
Thermal correction to Enthalpy 0.858731 Eh
Thermal correction to Gibbs Free Energy 0.708272 Eh
Sum of electronic and zero-point Energies -3528.932024 Eh
Sum of electronic and thermal Energies -3528.877693 Eh
Sum of electronic and thermal Enthalpies -3528.876749 Eh
Sum of electronic and thermal Free Energies -3529.027208 Eh

Spin

S^2

S**2 before annihilation = 2.0318

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8424 -3.6159 2.3871 14.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.3066 -375.4131 -302.4661 -2.3201 63.7003 -18.9242

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