GENERAL INFO

Title: /OATS pCl-mNMe2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42684
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: -1837.32890185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8599 -0.2263 -5.2028 8.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0403 -211.3611 -193.2377 10.7730 13.6580 49.5008

JOB |

Energies

Energy Value Units
SCF Done: -1837.32890185 Eh
Zero-point correction 0.416351 Eh
Thermal correction to Energy 0.446106 Eh
Thermal correction to Enthalpy 0.447050 Eh
Thermal correction to Gibbs Free Energy 0.350305 Eh
Sum of electronic and zero-point Energies -1836.912551 Eh
Sum of electronic and thermal Energies -1836.882796 Eh
Sum of electronic and thermal Enthalpies -1836.881852 Eh
Sum of electronic and thermal Free Energies -1836.978597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8599 -0.2263 -5.2028 8.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0403 -211.3611 -193.2377 10.7730 13.6580 49.5008

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