GENERAL INFO

Title: /Water/TS_water ch3ph2-cf3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32326
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5F3P
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: -720.268898263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4993 -1.0533 0.2371 1.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0564 -53.0788 -49.2466 11.7404 -5.0827 2.1444

JOB |

Energies

Energy Value Units
SCF Done: -720.268898263 Eh
Zero-point correction 0.062174 Eh
Thermal correction to Energy 0.071355 Eh
Thermal correction to Enthalpy 0.072300 Eh
Thermal correction to Gibbs Free Energy 0.026156 Eh
Sum of electronic and zero-point Energies -720.206724 Eh
Sum of electronic and thermal Energies -720.197543 Eh
Sum of electronic and thermal Enthalpies -720.196599 Eh
Sum of electronic and thermal Free Energies -720.242742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4993 -1.0533 0.2371 1.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0564 -53.0788 -49.2466 11.7404 -5.0827 2.1444

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