GENERAL INFO

Title: /OATS pMe-mCl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42651
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C25H19ClCuIN2
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
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1742.66804468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6046 -2.4263 -8.0906 10.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6329 -200.8294 -176.5729 11.2954 20.7787 22.2891

JOB |

Energies

Energy Value Units
SCF Done: -1742.66804468 Eh
Zero-point correction 0.370217 Eh
Thermal correction to Energy 0.397602 Eh
Thermal correction to Enthalpy 0.398546 Eh
Thermal correction to Gibbs Free Energy 0.306842 Eh
Sum of electronic and zero-point Energies -1742.297827 Eh
Sum of electronic and thermal Energies -1742.270443 Eh
Sum of electronic and thermal Enthalpies -1742.269498 Eh
Sum of electronic and thermal Free Energies -1742.361203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6046 -2.4263 -8.0906 10.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6329 -200.8294 -176.5729 11.2954 20.7787 22.2891

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