GENERAL INFO

Title: /Water/TS_water ch3cf3-i-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32284
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -389.142715950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6963 0.1217 -0.0320 0.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2873 -55.6666 -55.6497 0.7923 -0.1270 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -389.142715950 Eh
Zero-point correction 0.045794 Eh
Thermal correction to Energy 0.054121 Eh
Thermal correction to Enthalpy 0.055065 Eh
Thermal correction to Gibbs Free Energy 0.007682 Eh
Sum of electronic and zero-point Energies -389.096922 Eh
Sum of electronic and thermal Energies -389.088595 Eh
Sum of electronic and thermal Enthalpies -389.087651 Eh
Sum of electronic and thermal Free Energies -389.135034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6963 0.1217 -0.0320 0.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2873 -55.6666 -55.6497 0.7923 -0.1270 0.0038

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