GENERAL INFO

Title: /Cu/BS1/NHC_CF3 OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68875
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jover Modrego, Jesús
Formula: C17H12BrCuF6N2
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: -4132.33828903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6198 4.6619 -1.8711 6.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0185 -134.1273 -169.1898 -28.3319 4.3834 6.6543

JOB |

Energies

Energy Value Units
SCF Done: -4132.33828903 Eh
Zero-point correction 0.261863 Eh
Thermal correction to Energy 0.287031 Eh
Thermal correction to Enthalpy 0.287975 Eh
Thermal correction to Gibbs Free Energy 0.201921 Eh
Sum of electronic and zero-point Energies -4132.076426 Eh
Sum of electronic and thermal Energies -4132.051258 Eh
Sum of electronic and thermal Enthalpies -4132.050314 Eh
Sum of electronic and thermal Free Energies -4132.136368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6198 4.6619 -1.8711 6.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0186 -134.1273 -169.1899 -28.3319 4.3834 6.6543

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