GENERAL INFO

Title: hfibCOO_Cs_m
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33595
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C5H3CsF6O2
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 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -962.517368061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2062 3.4950 4.9041 13.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4791 -99.9292 -63.7789 -3.5694 57.4115 8.6031

JOB |

Energies

Energy Value Units
SCF Done: -962.517368061 Eh
Zero-point correction 0.087203 Eh
Thermal correction to Energy 0.101477 Eh
Thermal correction to Enthalpy 0.102422 Eh
Thermal correction to Gibbs Free Energy 0.042138 Eh
Sum of electronic and zero-point Energies -962.430165 Eh
Sum of electronic and thermal Energies -962.415891 Eh
Sum of electronic and thermal Enthalpies -962.414946 Eh
Sum of electronic and thermal Free Energies -962.475230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2062 3.4950 4.9041 13.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4792 -99.9292 -63.7788 -3.5694 57.4115 8.6031

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