GENERAL INFO

Title: /Water/adducts_water/add_ch3cf3 ch3cf3-och2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32580
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H8F3O
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: -532.289917626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3811 1.4588 0.5897 3.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6055 -54.1818 -52.6613 3.8760 1.6340 -0.8395

JOB |

Energies

Energy Value Units
SCF Done: -532.289917626 Eh
Zero-point correction 0.118964 Eh
Thermal correction to Energy 0.129803 Eh
Thermal correction to Enthalpy 0.130748 Eh
Thermal correction to Gibbs Free Energy 0.077712 Eh
Sum of electronic and zero-point Energies -532.170953 Eh
Sum of electronic and thermal Energies -532.160114 Eh
Sum of electronic and thermal Enthalpies -532.159170 Eh
Sum of electronic and thermal Free Energies -532.212206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3811 1.4588 0.5897 3.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6055 -54.1818 -52.6613 3.8760 1.6340 -0.8395

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