GENERAL INFO

Title: /DCM/TS_DCM ch3br-f-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33209
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3BrF
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

Full point group
Full point group C1 NOp 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: -153.104846169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9604 0.0058 -0.0053 5.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8537 -31.4354 -31.4376 0.0139 -0.0115 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -153.104846169 Eh
Zero-point correction 0.037456 Eh
Thermal correction to Energy 0.042045 Eh
Thermal correction to Enthalpy 0.042989 Eh
Thermal correction to Gibbs Free Energy 0.009287 Eh
Sum of electronic and zero-point Energies -153.067390 Eh
Sum of electronic and thermal Energies -153.062801 Eh
Sum of electronic and thermal Enthalpies -153.061857 Eh
Sum of electronic and thermal Free Energies -153.095559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9604 0.0058 -0.0053 5.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8537 -31.4354 -31.4376 0.0139 -0.0115 0.0002

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