GENERAL INFO

Title: /OATS pCl-pNH2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42680
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C24H18ClCuIN3
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: -1758.71101708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5166 3.0356 -6.7714 9.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3070 -182.9371 -185.9116 8.3170 14.4043 61.1685

JOB |

Energies

Energy Value Units
SCF Done: -1758.71101708 Eh
Zero-point correction 0.359428 Eh
Thermal correction to Energy 0.386392 Eh
Thermal correction to Enthalpy 0.387336 Eh
Thermal correction to Gibbs Free Energy 0.297681 Eh
Sum of electronic and zero-point Energies -1758.351590 Eh
Sum of electronic and thermal Energies -1758.324625 Eh
Sum of electronic and thermal Enthalpies -1758.323681 Eh
Sum of electronic and thermal Free Energies -1758.413336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5166 3.0356 -6.7714 9.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3070 -182.9371 -185.9116 8.3170 14.4043 61.1685

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