GENERAL INFO

Title: /Pd/BS1/NHC_CF3 A3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69036
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C17H15BF6N2O3Pd
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: -1744.01701830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0845 1.7277 -0.9161 10.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3164 -181.4689 -178.4423 -1.1211 2.8373 -1.4792

JOB |

Energies

Energy Value Units
SCF Done: -1744.01701830 Eh
Zero-point correction 0.313705 Eh
Thermal correction to Energy 0.341756 Eh
Thermal correction to Enthalpy 0.342700 Eh
Thermal correction to Gibbs Free Energy 0.250970 Eh
Sum of electronic and zero-point Energies -1743.703313 Eh
Sum of electronic and thermal Energies -1743.675263 Eh
Sum of electronic and thermal Enthalpies -1743.674318 Eh
Sum of electronic and thermal Free Energies -1743.766048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0846 1.7277 -0.9161 10.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3164 -181.4689 -178.4423 -1.1211 2.8373 -1.4792

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