GENERAL INFO

Title: hfibCOO_Cs_am
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33596
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C5H3CsF6O2
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -962.523348290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7910 -3.0666 4.7334 13.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4271 -98.2957 -68.3080 -9.3395 48.8987 -7.7005

JOB |

Energies

Energy Value Units
SCF Done: -962.523348290 Eh
Zero-point correction 0.088282 Eh
Thermal correction to Energy 0.102421 Eh
Thermal correction to Enthalpy 0.103366 Eh
Thermal correction to Gibbs Free Energy 0.041914 Eh
Sum of electronic and zero-point Energies -962.435066 Eh
Sum of electronic and thermal Energies -962.420927 Eh
Sum of electronic and thermal Enthalpies -962.419983 Eh
Sum of electronic and thermal Free Energies -962.481434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7910 -3.0666 4.7334 13.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4271 -98.2957 -68.3080 -9.3396 48.8987 -7.7005

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