GENERAL INFO

Title: /OATS pCl-ptBu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42678
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: -1860.62158480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7599 0.3777 -7.8299 11.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0646 -217.8291 -207.5053 6.9868 9.8580 48.1438

JOB |

Energies

Energy Value Units
SCF Done: -1860.62158480 Eh
Zero-point correction 0.456002 Eh
Thermal correction to Energy 0.486938 Eh
Thermal correction to Enthalpy 0.487882 Eh
Thermal correction to Gibbs Free Energy 0.389568 Eh
Sum of electronic and zero-point Energies -1860.165582 Eh
Sum of electronic and thermal Energies -1860.134647 Eh
Sum of electronic and thermal Enthalpies -1860.133703 Eh
Sum of electronic and thermal Free Energies -1860.232017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7599 0.3777 -7.8300 11.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0646 -217.8291 -207.5052 6.9869 9.8581 48.1438

Report data Creative Commons License
This HTML file Creative Commons License