GENERAL INFO

Title: /DCM/TS_DCM ch3cl-br-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33193
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3BrCl
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: -513.482113423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0639 -0.0014 0.0026 3.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9452 -40.7900 -40.7911 -0.0023 0.0054 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -513.482113423 Eh
Zero-point correction 0.036862 Eh
Thermal correction to Energy 0.041676 Eh
Thermal correction to Enthalpy 0.042621 Eh
Thermal correction to Gibbs Free Energy 0.007547 Eh
Sum of electronic and zero-point Energies -513.445252 Eh
Sum of electronic and thermal Energies -513.440437 Eh
Sum of electronic and thermal Enthalpies -513.439493 Eh
Sum of electronic and thermal Free Energies -513.474567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0639 -0.0014 0.0026 3.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9452 -40.7900 -40.7911 -0.0023 0.0054 -0.0004

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