GENERAL INFO

Title: /CN_borane/CO_2CF3 Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446675
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C8H8CsF6NO
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: -1059.33656722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0917 3.5937 14.5682 15.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6954 -116.4250 -153.2436 2.5134 5.9208 -9.0740

JOB |

Energies

Energy Value Units
SCF Done: -1059.33656722 Eh
Zero-point correction 0.160368 Eh
Thermal correction to Energy 0.178901 Eh
Thermal correction to Enthalpy 0.179845 Eh
Thermal correction to Gibbs Free Energy 0.107513 Eh
Sum of electronic and zero-point Energies -1059.176199 Eh
Sum of electronic and thermal Energies -1059.157666 Eh
Sum of electronic and thermal Enthalpies -1059.156722 Eh
Sum of electronic and thermal Free Energies -1059.229055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0917 3.5937 14.5682 15.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6954 -116.4250 -153.2436 2.5134 5.9208 -9.0740

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