GENERAL INFO

Title: GEOM15_Fluoroethoxide
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5284
Program: Gaussian 16 ES64L-G16RevA.03
Author: montilla, marc
Formula: C2H2F3O
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent 2,2,2-TriFluoroEthanol
Eps= 26.726000
Eps(inf)= 1.665906

JOB |

Energies

Energy Value Units
SCF Done: -451.920768245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8141 0.3283 -0.0001 5.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0526 -37.2748 -36.4901 -1.3134 0.0011 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -451.920768245 Eh
Zero-point correction 0.040472 Eh
Thermal correction to Energy 0.046014 Eh
Thermal correction to Enthalpy 0.046958 Eh
Thermal correction to Gibbs Free Energy 0.011113 Eh
Sum of electronic and zero-point Energies -451.880296 Eh
Sum of electronic and thermal Energies -451.874754 Eh
Sum of electronic and thermal Enthalpies -451.873810 Eh
Sum of electronic and thermal Free Energies -451.909656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8141 0.3283 -0.0001 5.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0526 -37.2748 -36.4901 -1.3134 0.0011 0.0005

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