GENERAL INFO

Title: /Pd/BS1/NHC_CF3 TMTS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69032
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C17H15BF6N2O3Pd
Calculation type: Geometry optimization TS
Method(s): b3lyp - 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: -1743.99028572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4040 5.4757 2.8290 6.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0364 -138.4456 -194.6732 -5.4220 -1.8767 0.8905

JOB |

Energies

Energy Value Units
SCF Done: -1743.99028572 Eh
Zero-point correction 0.310844 Eh
Thermal correction to Energy 0.339320 Eh
Thermal correction to Enthalpy 0.340264 Eh
Thermal correction to Gibbs Free Energy 0.248850 Eh
Sum of electronic and zero-point Energies -1743.679441 Eh
Sum of electronic and thermal Energies -1743.650966 Eh
Sum of electronic and thermal Enthalpies -1743.650022 Eh
Sum of electronic and thermal Free Energies -1743.741436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4040 5.4757 2.8290 6.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0363 -138.4455 -194.6730 -5.4221 -1.8767 0.8905

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