GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/TS_H/CC CC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8098
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 Minimum
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: -2026.92331475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2302 3.6843 -5.4292 6.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.4396 -154.2788 -219.0871 -11.1252 -36.2487 -66.5128

JOB |

Energies

Energy Value Units
SCF Done: -2026.92331475 Eh
Zero-point correction 0.627851 Eh
Thermal correction to Energy 0.666252 Eh
Thermal correction to Enthalpy 0.667197 Eh
Thermal correction to Gibbs Free Energy 0.556448 Eh
Sum of electronic and zero-point Energies -2026.295464 Eh
Sum of electronic and thermal Energies -2026.257062 Eh
Sum of electronic and thermal Enthalpies -2026.256118 Eh
Sum of electronic and thermal Free Energies -2026.366867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2302 3.6843 -5.4292 6.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.4398 -154.2786 -219.0871 -11.1252 -36.2487 -66.5127

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