GENERAL INFO

Title: /DCM/TS_DCM ch3f-cl-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33204
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3ClF
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: -600.156902401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2034 -0.0170 0.0011 3.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7917 -28.0664 -28.0688 0.0227 -0.0014 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -600.156902401 Eh
Zero-point correction 0.037853 Eh
Thermal correction to Energy 0.042316 Eh
Thermal correction to Enthalpy 0.043260 Eh
Thermal correction to Gibbs Free Energy 0.010906 Eh
Sum of electronic and zero-point Energies -600.119049 Eh
Sum of electronic and thermal Energies -600.114587 Eh
Sum of electronic and thermal Enthalpies -600.113643 Eh
Sum of electronic and thermal Free Energies -600.145996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2034 -0.0170 0.0011 3.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7917 -28.0664 -28.0688 0.0227 -0.0014 0.0001

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