GENERAL INFO

Title: CH3CH2CF3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95480
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C3H5F3
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -416.881477288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8387 1.9528 0.8456 2.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4814 -43.9239 -11.5022 9.7083 -7.8216 23.8084

JOB |

Energies

Energy Value Units
SCF Done: -416.881477288 Eh
Zero-point correction 0.081319 Eh
Thermal correction to Energy 0.087436 Eh
Thermal correction to Enthalpy 0.088380 Eh
Thermal correction to Gibbs Free Energy 0.051435 Eh
Sum of electronic and zero-point Energies -416.800159 Eh
Sum of electronic and thermal Energies -416.794041 Eh
Sum of electronic and thermal Enthalpies -416.793097 Eh
Sum of electronic and thermal Free Energies -416.830042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8387 1.9528 0.8456 2.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4814 -43.9239 -11.5022 9.7083 -7.8216 23.8084

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