GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/TS_H TS_H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8097
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 31 H 36 Al 1 N 1 O 7
Calculation type: Geometry optimization TS
Method(s): wb97xd - 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: -2026.91646545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6481 -2.0794 -4.9357 6.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.7664 -265.7383 -226.0053 -52.9522 -30.5532 -84.7386

JOB |

Energies

Energy Value Units
SCF Done: -2026.91646545 Eh
Zero-point correction 0.623315 Eh
Thermal correction to Energy 0.661173 Eh
Thermal correction to Enthalpy 0.662117 Eh
Thermal correction to Gibbs Free Energy 0.553286 Eh
Sum of electronic and zero-point Energies -2026.293151 Eh
Sum of electronic and thermal Energies -2026.255293 Eh
Sum of electronic and thermal Enthalpies -2026.254349 Eh
Sum of electronic and thermal Free Energies -2026.363179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6481 -2.0793 -4.9357 6.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.7665 -265.7383 -226.0053 -52.9523 -30.5532 -84.7386

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