GENERAL INFO

Title: TS_BH_am_pCF3styr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33558
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C17H22BF3
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: -985.812196110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9730 -0.8648 -2.0020 2.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7883 -146.8275 -127.7028 -8.8540 10.5690 -2.5594

JOB |

Energies

Energy Value Units
SCF Done: -985.812196110 Eh
Zero-point correction 0.358904 Eh
Thermal correction to Energy 0.376902 Eh
Thermal correction to Enthalpy 0.377846 Eh
Thermal correction to Gibbs Free Energy 0.311727 Eh
Sum of electronic and zero-point Energies -985.453292 Eh
Sum of electronic and thermal Energies -985.435294 Eh
Sum of electronic and thermal Enthalpies -985.434350 Eh
Sum of electronic and thermal Free Energies -985.500470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9729 -0.8648 -2.0020 2.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7882 -146.8275 -127.7028 -8.8540 10.5690 -2.5594

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