GENERAL INFO

Title: /OATS mCl-ptBu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42724
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C28H25ClCuIN2
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: -1860.62330702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7215 1.7024 -5.1041 9.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8354 -231.8114 -183.5889 8.1567 12.2156 37.6780

JOB |

Energies

Energy Value Units
SCF Done: -1860.62330702 Eh
Zero-point correction 0.456011 Eh
Thermal correction to Energy 0.486926 Eh
Thermal correction to Enthalpy 0.487870 Eh
Thermal correction to Gibbs Free Energy 0.389541 Eh
Sum of electronic and zero-point Energies -1860.167296 Eh
Sum of electronic and thermal Energies -1860.136381 Eh
Sum of electronic and thermal Enthalpies -1860.135437 Eh
Sum of electronic and thermal Free Energies -1860.233766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7215 1.7024 -5.1041 9.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8353 -231.8114 -183.5889 8.1567 12.2156 37.6780

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