GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/TS_isom TS_isom
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8126
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): 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: -2026.91434014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9137 9.1872 -2.9377 10.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0332 -43.5869 -213.7993 86.9240 8.0776 -19.4148

JOB |

Energies

Energy Value Units
SCF Done: -2026.91434014 Eh
Zero-point correction 0.627660 Eh
Thermal correction to Energy 0.665355 Eh
Thermal correction to Enthalpy 0.666299 Eh
Thermal correction to Gibbs Free Energy 0.557188 Eh
Sum of electronic and zero-point Energies -2026.286680 Eh
Sum of electronic and thermal Energies -2026.248985 Eh
Sum of electronic and thermal Enthalpies -2026.248041 Eh
Sum of electronic and thermal Free Energies -2026.357152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9137 9.1872 -2.9377 10.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0332 -43.5868 -213.7993 86.9240 8.0776 -19.4149

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