GENERAL INFO

Title: tfa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97358
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C2HF3O2
Calculation type: Geometry optimization Minimum
Method(s): b3lyp
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
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -526.829965989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0628 -0.0133 1.6695 2.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7598 -38.3953 -30.9929 3.6034 3.4010 -0.4420

JOB |

Energies

Energy Value Units
SCF Done: -526.829965989 Eh
Zero-point correction 0.038553 Eh
Thermal correction to Energy 0.044830 Eh
Thermal correction to Enthalpy 0.045775 Eh
Thermal correction to Gibbs Free Energy 0.007023 Eh
Sum of electronic and zero-point Energies -526.791413 Eh
Sum of electronic and thermal Energies -526.785136 Eh
Sum of electronic and thermal Enthalpies -526.784191 Eh
Sum of electronic and thermal Free Energies -526.822943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0628 -0.0133 1.6695 2.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7598 -38.3953 -30.9929 3.6034 3.4010 -0.4420

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