GENERAL INFO

Title: TS2_SN2_am_hfib
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33566
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C32H39CuF6N2O2
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3743.40263790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3804 5.4218 13.6537 17.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8526 -255.4189 -167.5907 -7.4358 57.8049 0.3315

JOB |

Energies

Energy Value Units
SCF Done: -3743.40263790 Eh
Zero-point correction 0.657478 Eh
Thermal correction to Energy 0.702816 Eh
Thermal correction to Enthalpy 0.703760 Eh
Thermal correction to Gibbs Free Energy 0.575295 Eh
Sum of electronic and zero-point Energies -3742.745159 Eh
Sum of electronic and thermal Energies -3742.699822 Eh
Sum of electronic and thermal Enthalpies -3742.698878 Eh
Sum of electronic and thermal Free Energies -3742.827343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3804 5.4217 13.6537 17.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8525 -255.4188 -167.5908 -7.4358 57.8049 0.3316

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