GENERAL INFO

Title: TS_BH_am_2_tfmvs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C11H18BF3S
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -1152.86797571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7488 -1.9887 -0.7960 2.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1879 -114.0635 -108.7727 2.5357 1.0842 -4.7300

JOB |

Energies

Energy Value Units
SCF Done: -1152.86797571 Eh
Zero-point correction 0.279175 Eh
Thermal correction to Energy 0.294157 Eh
Thermal correction to Enthalpy 0.295101 Eh
Thermal correction to Gibbs Free Energy 0.236364 Eh
Sum of electronic and zero-point Energies -1152.588801 Eh
Sum of electronic and thermal Energies -1152.573819 Eh
Sum of electronic and thermal Enthalpies -1152.572874 Eh
Sum of electronic and thermal Free Energies -1152.631611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7488 -1.9887 -0.7960 2.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1879 -114.0635 -108.7727 2.5357 1.0842 -4.7300

Report data Creative Commons License
This HTML file Creative Commons License