GENERAL INFO

Title: /OATS pNMe2-pCl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42631
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: -1837.32146736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0755 -4.4199 -6.7442 11.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0565 -201.5472 -189.6584 0.0615 9.9851 11.3490

JOB |

Energies

Energy Value Units
SCF Done: -1837.32146736 Eh
Zero-point correction 0.416415 Eh
Thermal correction to Energy 0.446175 Eh
Thermal correction to Enthalpy 0.447119 Eh
Thermal correction to Gibbs Free Energy 0.350590 Eh
Sum of electronic and zero-point Energies -1836.905053 Eh
Sum of electronic and thermal Energies -1836.875292 Eh
Sum of electronic and thermal Enthalpies -1836.874348 Eh
Sum of electronic and thermal Free Energies -1836.970877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0755 -4.4199 -6.7442 11.4120

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0565 -201.5473 -189.6583 0.0615 9.9851 11.3491

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