GENERAL INFO

Title: /OATS pCl-pNMe2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42679
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C26H22ClCuIN3
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: -1837.32815941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0256 2.6572 -4.6652 8.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2933 -208.1442 -178.2864 11.3491 10.8027 62.7259

JOB |

Energies

Energy Value Units
SCF Done: -1837.32815941 Eh
Zero-point correction 0.416132 Eh
Thermal correction to Energy 0.446100 Eh
Thermal correction to Enthalpy 0.447045 Eh
Thermal correction to Gibbs Free Energy 0.350239 Eh
Sum of electronic and zero-point Energies -1836.912027 Eh
Sum of electronic and thermal Energies -1836.882059 Eh
Sum of electronic and thermal Enthalpies -1836.881115 Eh
Sum of electronic and thermal Free Energies -1836.977921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0255 2.6572 -4.6652 8.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2937 -208.1443 -178.2865 11.3491 10.8027 62.7258

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