GENERAL INFO

Title: /Water/TS_water ch3f-cl-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32262
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

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: -600.161538760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2871 0.0094 0.0096 0.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0022 -28.0545 -28.0543 -0.0197 -0.0064 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -600.161538760 Eh
Zero-point correction 0.037891 Eh
Thermal correction to Energy 0.042337 Eh
Thermal correction to Enthalpy 0.043281 Eh
Thermal correction to Gibbs Free Energy 0.010968 Eh
Sum of electronic and zero-point Energies -600.123648 Eh
Sum of electronic and thermal Energies -600.119202 Eh
Sum of electronic and thermal Enthalpies -600.118258 Eh
Sum of electronic and thermal Free Energies -600.150571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2871 0.0094 0.0096 0.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0022 -28.0545 -28.0543 -0.0197 -0.0064 0.0001

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