GENERAL INFO

Title: /Cu/BS1/NHC_CF3 TMTS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68876
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jover Modrego, Jesús
Formula: C11H10BCuF6N2O3
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: -1581.77033218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1374 8.7108 -0.9511 11.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6232 -54.5338 -152.7061 -19.2258 -41.5978 48.3494

JOB |

Energies

Energy Value Units
SCF Done: -1581.77033218 Eh
Zero-point correction 0.219609 Eh
Thermal correction to Energy 0.242942 Eh
Thermal correction to Enthalpy 0.243886 Eh
Thermal correction to Gibbs Free Energy 0.163791 Eh
Sum of electronic and zero-point Energies -1581.550723 Eh
Sum of electronic and thermal Energies -1581.527391 Eh
Sum of electronic and thermal Enthalpies -1581.526446 Eh
Sum of electronic and thermal Free Energies -1581.606541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1374 8.7108 -0.9511 11.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6232 -54.5338 -152.7061 -19.2258 -41.5978 48.3494

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