GENERAL INFO

Title: /CF3_borane/CO_2CHF2 Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446755
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C7H10CsF5O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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 SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -867.764758666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1880 3.6151 10.6338 11.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2762 -93.8884 -112.4765 -9.7849 -4.5810 6.9535

JOB |

Energies

Energy Value Units
SCF Done: -867.764758666 Eh
Zero-point correction 0.170850 Eh
Thermal correction to Energy 0.186781 Eh
Thermal correction to Enthalpy 0.187726 Eh
Thermal correction to Gibbs Free Energy 0.122641 Eh
Sum of electronic and zero-point Energies -867.593909 Eh
Sum of electronic and thermal Energies -867.577977 Eh
Sum of electronic and thermal Enthalpies -867.577033 Eh
Sum of electronic and thermal Free Energies -867.642117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1880 3.6151 10.6338 11.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2762 -93.8884 -112.4765 -9.7849 -4.5810 6.9535

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