GENERAL INFO

Title: /DCM/TS_DCM ch3f-br-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33203
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: -153.104845645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9590 0.0095 -0.0169 5.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8671 -31.4362 -31.4380 -0.0225 0.0412 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -153.104845645 Eh
Zero-point correction 0.037456 Eh
Thermal correction to Energy 0.042041 Eh
Thermal correction to Enthalpy 0.042985 Eh
Thermal correction to Gibbs Free Energy 0.009293 Eh
Sum of electronic and zero-point Energies -153.067390 Eh
Sum of electronic and thermal Energies -153.062804 Eh
Sum of electronic and thermal Enthalpies -153.061860 Eh
Sum of electronic and thermal Free Energies -153.095553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9590 0.0095 -0.0169 5.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8671 -31.4362 -31.4380 -0.0225 0.0412 0.0001

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