GENERAL INFO

Title: /CN_borane/CO_2CH2F Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446685
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C8H10CsF4NO
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: -860.753991888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7906 8.4254 12.1818 14.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4916 -102.8298 -152.4202 -2.5248 16.2070 -10.3927

JOB |

Energies

Energy Value Units
SCF Done: -860.753991888 Eh
Zero-point correction 0.177332 Eh
Thermal correction to Energy 0.194602 Eh
Thermal correction to Enthalpy 0.195546 Eh
Thermal correction to Gibbs Free Energy 0.125732 Eh
Sum of electronic and zero-point Energies -860.576659 Eh
Sum of electronic and thermal Energies -860.559390 Eh
Sum of electronic and thermal Enthalpies -860.558446 Eh
Sum of electronic and thermal Free Energies -860.628260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7906 8.4254 12.1818 14.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4915 -102.8298 -152.4200 -2.5248 16.2070 -10.3926

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