GENERAL INFO

Title: /Pd/BS1/NHC_CF3 A0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69034
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C10H4F12N4Pd
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: -1928.52495395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -0.0011 0.0018 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4101 -160.4190 -160.2401 -0.1537 -0.1218 -2.3507

JOB |

Energies

Energy Value Units
SCF Done: -1928.52495395 Eh
Zero-point correction 0.162959 Eh
Thermal correction to Energy 0.187562 Eh
Thermal correction to Enthalpy 0.188506 Eh
Thermal correction to Gibbs Free Energy 0.102499 Eh
Sum of electronic and zero-point Energies -1928.361995 Eh
Sum of electronic and thermal Energies -1928.337392 Eh
Sum of electronic and thermal Enthalpies -1928.336448 Eh
Sum of electronic and thermal Free Energies -1928.422455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -0.0011 0.0018 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4100 -160.4190 -160.2401 -0.1537 -0.1218 -2.3507

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