GENERAL INFO

Title: /CH3_borane/CO_2CF3 TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446610
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C34H45CuF6N2O
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
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: -3747.97171719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5622 8.6210 7.0738 14.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.8690 -296.0048 -205.4613 -11.5341 49.3961 21.8399

JOB |

Energies

Energy Value Units
SCF Done: -3747.97171719 Eh
Zero-point correction 0.731174 Eh
Thermal correction to Energy 0.779033 Eh
Thermal correction to Enthalpy 0.779977 Eh
Thermal correction to Gibbs Free Energy 0.646619 Eh
Sum of electronic and zero-point Energies -3747.240543 Eh
Sum of electronic and thermal Energies -3747.192684 Eh
Sum of electronic and thermal Enthalpies -3747.191740 Eh
Sum of electronic and thermal Free Energies -3747.325098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5622 8.6210 7.0738 14.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.8689 -296.0048 -205.4612 -11.5342 49.3961 21.8399

Report data Creative Commons License
This HTML file Creative Commons License