GENERAL INFO

Title: /Pd/BS1/NHC_CF3 RETS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69037
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C17H12F6N2Pd
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: -1491.50460848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1585 -1.0468 -0.4129 7.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1534 -158.3526 -151.3514 -0.8451 2.5204 -0.6875

JOB |

Energies

Energy Value Units
SCF Done: -1491.50460848 Eh
Zero-point correction 0.261363 Eh
Thermal correction to Energy 0.284261 Eh
Thermal correction to Enthalpy 0.285205 Eh
Thermal correction to Gibbs Free Energy 0.205211 Eh
Sum of electronic and zero-point Energies -1491.243246 Eh
Sum of electronic and thermal Energies -1491.220347 Eh
Sum of electronic and thermal Enthalpies -1491.219403 Eh
Sum of electronic and thermal Free Energies -1491.299397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1585 -1.0468 -0.4129 7.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1534 -158.3526 -151.3514 -0.8451 2.5204 -0.6875

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