GENERAL INFO

Title: /DCM/TS_DCM ch3f-i-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33206
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3FI
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: -151.319711813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4519 0.0058 -0.0090 8.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5655 -36.6902 -36.6934 -0.0170 0.0262 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -151.319711813 Eh
Zero-point correction 0.036965 Eh
Thermal correction to Energy 0.041637 Eh
Thermal correction to Enthalpy 0.042581 Eh
Thermal correction to Gibbs Free Energy 0.007985 Eh
Sum of electronic and zero-point Energies -151.282747 Eh
Sum of electronic and thermal Energies -151.278075 Eh
Sum of electronic and thermal Enthalpies -151.277131 Eh
Sum of electronic and thermal Free Energies -151.311727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4519 0.0058 -0.0090 8.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5655 -36.6902 -36.6934 -0.0170 0.0262 -0.0004

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