GENERAL INFO

Title: /OH_borane/CO_2CH2F Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446589
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C7H11CsF4O2
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: -843.724161609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5467 8.8997 8.6235 13.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5128 -97.1058 -112.1383 -3.4223 -13.2945 -10.2728

JOB |

Energies

Energy Value Units
SCF Done: -843.724161609 Eh
Zero-point correction 0.183013 Eh
Thermal correction to Energy 0.199804 Eh
Thermal correction to Enthalpy 0.200748 Eh
Thermal correction to Gibbs Free Energy 0.133415 Eh
Sum of electronic and zero-point Energies -843.541149 Eh
Sum of electronic and thermal Energies -843.524358 Eh
Sum of electronic and thermal Enthalpies -843.523414 Eh
Sum of electronic and thermal Free Energies -843.590747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5467 8.8997 8.6236 13.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5128 -97.1058 -112.1383 -3.4223 -13.2945 -10.2728

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