GENERAL INFO

Title: /Pd/BS1/NHC_CF3 A1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69033
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C11H7BrF6N2Pd
Calculation type: Geometry optimization Minimum
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: -3831.30547696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5822 -0.5859 0.0100 4.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8461 -142.4092 -140.6171 -10.1781 -0.3479 -1.7623

JOB |

Energies

Energy Value Units
SCF Done: -3831.30547696 Eh
Zero-point correction 0.172450 Eh
Thermal correction to Energy 0.192547 Eh
Thermal correction to Enthalpy 0.193491 Eh
Thermal correction to Gibbs Free Energy 0.116999 Eh
Sum of electronic and zero-point Energies -3831.133027 Eh
Sum of electronic and thermal Energies -3831.112930 Eh
Sum of electronic and thermal Enthalpies -3831.111986 Eh
Sum of electronic and thermal Free Energies -3831.188478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5822 -0.5859 0.0100 4.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8462 -142.4092 -140.6170 -10.1781 -0.3479 -1.7622

Report data Creative Commons License
This HTML file Creative Commons License