GENERAL INFO

Title: TS_BH_am_atfms
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33560
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C12H20BF3S
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: -1192.20398806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5606 -1.9033 -0.4047 3.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2185 -121.8932 -115.4523 -1.2291 0.4433 -4.8484

JOB |

Energies

Energy Value Units
SCF Done: -1192.20398806 Eh
Zero-point correction 0.307932 Eh
Thermal correction to Energy 0.324190 Eh
Thermal correction to Enthalpy 0.325134 Eh
Thermal correction to Gibbs Free Energy 0.263147 Eh
Sum of electronic and zero-point Energies -1191.896056 Eh
Sum of electronic and thermal Energies -1191.879798 Eh
Sum of electronic and thermal Enthalpies -1191.878854 Eh
Sum of electronic and thermal Free Energies -1191.940841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5606 -1.9033 -0.4047 3.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2185 -121.8932 -115.4523 -1.2291 0.4433 -4.8484

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