GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/TS_2/Freq Freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8124
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 31 H 36 Al 1 N 1 O 7
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -2026.82324648 Eh
Zero-point correction 0.623711 Eh
Thermal correction to Energy 0.660997 Eh
Thermal correction to Enthalpy 0.661941 Eh
Thermal correction to Gibbs Free Energy 0.557056 Eh
Sum of electronic and zero-point Energies -2026.199536 Eh
Sum of electronic and thermal Energies -2026.162250 Eh
Sum of electronic and thermal Enthalpies -2026.161305 Eh
Sum of electronic and thermal Free Energies -2026.266191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1360 5.6750 -12.5545 18.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2518 -105.8194 -288.7824 138.4396 -5.3845 -122.8464

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