GENERAL INFO

Title: /Pd/BS1/NHC_CF3 OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69029
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C11H7BrF6N2Pd
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 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3831.29739899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0942 0.1223 3.3662 6.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3460 -133.3597 -143.9697 7.8573 0.9574 -2.5564

JOB |

Energies

Energy Value Units
SCF Done: -3831.29739899 Eh
Zero-point correction 0.171577 Eh
Thermal correction to Energy 0.191190 Eh
Thermal correction to Enthalpy 0.192134 Eh
Thermal correction to Gibbs Free Energy 0.117419 Eh
Sum of electronic and zero-point Energies -3831.125822 Eh
Sum of electronic and thermal Energies -3831.106209 Eh
Sum of electronic and thermal Enthalpies -3831.105265 Eh
Sum of electronic and thermal Free Energies -3831.179980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0942 0.1223 3.3662 6.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3461 -133.3598 -143.9696 7.8573 0.9573 -2.5565

Report data Creative Commons License
This HTML file Creative Commons License