GENERAL INFO

Title: /DCM/TS_DCM ch3cf3-i-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33480
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3F3I
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -389.139351145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7608 0.1241 -0.0553 0.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0633 -55.7173 -55.7050 0.8230 -0.2504 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -389.139351145 Eh
Zero-point correction 0.045814 Eh
Thermal correction to Energy 0.054170 Eh
Thermal correction to Enthalpy 0.055114 Eh
Thermal correction to Gibbs Free Energy 0.007605 Eh
Sum of electronic and zero-point Energies -389.093537 Eh
Sum of electronic and thermal Energies -389.085181 Eh
Sum of electronic and thermal Enthalpies -389.084237 Eh
Sum of electronic and thermal Free Energies -389.131746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7608 0.1241 -0.0553 0.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0633 -55.7173 -55.7050 0.8230 -0.2504 0.0064

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