GENERAL INFO

Title: /Cl_system TS34-Cl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C42H39ClCuIN10O3S
Calculation type: Geometry optimization TS
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: -3463.05838201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4484 -22.5382 -9.0950 26.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.4934 -387.5944 -290.7026 -27.2288 0.8452 -16.2542

JOB |

Energies

Energy Value Units
SCF Done: -3463.05838201 Eh
Zero-point correction 0.756357 Eh
Thermal correction to Energy 0.810909 Eh
Thermal correction to Enthalpy 0.811853 Eh
Thermal correction to Gibbs Free Energy 0.658901 Eh
Sum of electronic and zero-point Energies -3462.302025 Eh
Sum of electronic and thermal Energies -3462.247473 Eh
Sum of electronic and thermal Enthalpies -3462.246529 Eh
Sum of electronic and thermal Free Energies -3462.399481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4484 -22.5383 -9.0950 26.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.4935 -387.5945 -290.7027 -27.2288 0.8452 -16.2542

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