GENERAL INFO

Title: /DCM/TS_DCM ch3cf3-br-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33493
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3BrF3
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: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -390.925789180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0260 -0.0131 -0.0516 0.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3389 -50.3028 -50.3122 -0.0818 -0.6411 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -390.925789180 Eh
Zero-point correction 0.046473 Eh
Thermal correction to Energy 0.054602 Eh
Thermal correction to Enthalpy 0.055546 Eh
Thermal correction to Gibbs Free Energy 0.009883 Eh
Sum of electronic and zero-point Energies -390.879316 Eh
Sum of electronic and thermal Energies -390.871188 Eh
Sum of electronic and thermal Enthalpies -390.870243 Eh
Sum of electronic and thermal Free Energies -390.915907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0260 -0.0131 -0.0516 0.0592

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3389 -50.3028 -50.3122 -0.0818 -0.6411 -0.0041

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