GENERAL INFO

Title: /Water/TS_water ch3cf3-cn-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32252
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H3F3N
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: -470.573452349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7184 0.1856 -0.0019 4.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7766 -44.4562 -44.4380 0.9954 0.0472 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -470.573452349 Eh
Zero-point correction 0.053786 Eh
Thermal correction to Energy 0.062745 Eh
Thermal correction to Enthalpy 0.063689 Eh
Thermal correction to Gibbs Free Energy 0.017383 Eh
Sum of electronic and zero-point Energies -470.519666 Eh
Sum of electronic and thermal Energies -470.510707 Eh
Sum of electronic and thermal Enthalpies -470.509763 Eh
Sum of electronic and thermal Free Energies -470.556069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7184 0.1856 -0.0019 4.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7766 -44.4562 -44.4380 0.9954 0.0472 -0.0001

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