GENERAL INFO

Title: /Racemization/TS_H/TS TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8376
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: -2026.91332746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2167 2.9091 11.5348 12.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.6622 -168.8089 -317.4046 -33.1623 26.0398 108.0596

JOB |

Energies

Energy Value Units
SCF Done: -2026.91332746 Eh
Zero-point correction 0.623411 Eh
Thermal correction to Energy 0.661354 Eh
Thermal correction to Enthalpy 0.662299 Eh
Thermal correction to Gibbs Free Energy 0.552052 Eh
Sum of electronic and zero-point Energies -2026.289916 Eh
Sum of electronic and thermal Energies -2026.251973 Eh
Sum of electronic and thermal Enthalpies -2026.251029 Eh
Sum of electronic and thermal Free Energies -2026.361276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2167 2.9091 11.5348 12.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.6623 -168.8089 -317.4046 -33.1623 26.0398 108.0595

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