GENERAL INFO

Title: /Water/adducts_water/add_ch3cf3 ch3cf3-c6h5_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32574
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H8F3
Calculation type: Geometry optimization Minimum
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: -609.444050409

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5014 -6.2897 -2.9353 7.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1792 -73.6562 -75.4031 3.9688 3.3323 -3.0084

JOB |

Energies

Energy Value Units
SCF Done: -609.444050409
Zero-point correction 0.138638 Eh
Thermal correction to Energy 0.150124 Eh
Thermal correction to Enthalpy 0.151068 Eh
Thermal correction to Gibbs Free Energy 0.095863 Eh
Sum of electronic and zero-point Energies -609.305412 Eh
Sum of electronic and thermal Energies -609.293926 Eh
Sum of electronic and thermal Enthalpies -609.292982 Eh
Sum of electronic and thermal Free Energies -609.348187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5014 -6.2897 -2.9353 7.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1792 -73.6562 -75.4031 3.9688 3.3323 -3.0084

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