GENERAL INFO

Title: /Cl_system i6-Cl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C44H42ClCuN10O3S
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: -3529.76759517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5501 -4.4575 -3.5993 11.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.2879 -367.7399 -291.1405 23.3303 30.8175 -26.2475

JOB |

Energies

Energy Value Units
SCF Done: -3529.76759517 Eh
Zero-point correction 0.804477 Eh
Thermal correction to Energy 0.859228 Eh
Thermal correction to Enthalpy 0.860172 Eh
Thermal correction to Gibbs Free Energy 0.708166 Eh
Sum of electronic and zero-point Energies -3528.963118 Eh
Sum of electronic and thermal Energies -3528.908368 Eh
Sum of electronic and thermal Enthalpies -3528.907423 Eh
Sum of electronic and thermal Free Energies -3529.059429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5501 -4.4575 -3.5993 11.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.2879 -367.7399 -291.1405 23.3303 30.8176 -26.2475

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