GENERAL INFO

Title: /OH_borane/CO_2CF3 Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446579
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C7H9CsF6O2
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: -1042.30677751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8533 3.5549 11.6488 12.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1537 -111.6650 -112.4748 0.7582 -24.8877 -7.0734

JOB |

Energies

Energy Value Units
SCF Done: -1042.30677751 Eh
Zero-point correction 0.166004 Eh
Thermal correction to Energy 0.184108 Eh
Thermal correction to Enthalpy 0.185052 Eh
Thermal correction to Gibbs Free Energy 0.114491 Eh
Sum of electronic and zero-point Energies -1042.140773 Eh
Sum of electronic and thermal Energies -1042.122670 Eh
Sum of electronic and thermal Enthalpies -1042.121726 Eh
Sum of electronic and thermal Free Energies -1042.192286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8533 3.5549 11.6488 12.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1537 -111.6650 -112.4748 0.7582 -24.8877 -7.0734

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