GENERAL INFO

Title: /Water/TS_water ch3f-br-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32269
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -153.108525632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7070 0.0034 0.0046 5.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5536 -31.4481 -31.4514 0.0067 0.0111 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -153.108525632 Eh
Zero-point correction 0.037567 Eh
Thermal correction to Energy 0.042106 Eh
Thermal correction to Enthalpy 0.043050 Eh
Thermal correction to Gibbs Free Energy 0.009478 Eh
Sum of electronic and zero-point Energies -153.070958 Eh
Sum of electronic and thermal Energies -153.066420 Eh
Sum of electronic and thermal Enthalpies -153.065476 Eh
Sum of electronic and thermal Free Energies -153.099048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7070 0.0034 0.0046 5.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5535 -31.4481 -31.4514 0.0067 0.0111 -0.0003

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