GENERAL INFO

Title: TS_BH_m_tfmb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33552
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C12H20BF3
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: -794.003474183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6227 0.6555 0.7769 1.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7656 -113.9993 -100.3922 3.8465 -1.3029 2.4980

JOB |

Energies

Energy Value Units
SCF Done: -794.003474183 Eh
Zero-point correction 0.307511 Eh
Thermal correction to Energy 0.322154 Eh
Thermal correction to Enthalpy 0.323098 Eh
Thermal correction to Gibbs Free Energy 0.265750 Eh
Sum of electronic and zero-point Energies -793.695963 Eh
Sum of electronic and thermal Energies -793.681320 Eh
Sum of electronic and thermal Enthalpies -793.680376 Eh
Sum of electronic and thermal Free Energies -793.737724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6227 0.6555 0.7769 1.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7656 -113.9993 -100.3922 3.8465 -1.3029 2.4980

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