GENERAL INFO

Title: /CH3_borane/CO_2CHF2 Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446627
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C7H13CsF2O
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: -569.904225728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5817 4.8842 9.4085 10.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8800 -81.0160 -87.2963 -8.0351 -18.4299 -0.6683

JOB |

Energies

Energy Value Units
SCF Done: -569.904225728 Eh
Zero-point correction 0.193628 Eh
Thermal correction to Energy 0.207681 Eh
Thermal correction to Enthalpy 0.208625 Eh
Thermal correction to Gibbs Free Energy 0.149371 Eh
Sum of electronic and zero-point Energies -569.710597 Eh
Sum of electronic and thermal Energies -569.696545 Eh
Sum of electronic and thermal Enthalpies -569.695600 Eh
Sum of electronic and thermal Free Energies -569.754855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5817 4.8842 9.4085 10.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8800 -81.0160 -87.2963 -8.0351 -18.4299 -0.6683

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