GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_SN1/Inversion Inversion
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7883
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 31 H 38 Al 1 N 1 O 8
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
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 Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -2103.30823256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0369 -6.1902 2.0139 13.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1267 -362.5896 -210.7658 94.9810 64.1929 -33.4371

JOB |

Energies

Energy Value Units
SCF Done: -2103.30823256 Eh
Zero-point correction 0.647654 Eh
Thermal correction to Energy 0.688929 Eh
Thermal correction to Enthalpy 0.689874 Eh
Thermal correction to Gibbs Free Energy 0.575058 Eh
Sum of electronic and zero-point Energies -2102.660579 Eh
Sum of electronic and thermal Energies -2102.619303 Eh
Sum of electronic and thermal Enthalpies -2102.618359 Eh
Sum of electronic and thermal Free Energies -2102.733174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0369 -6.1903 2.0139 13.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1267 -362.5899 -210.7658 94.9809 64.1929 -33.4372

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