GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/TS_2/Freq/Frozen Frozen
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8125
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] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -2026.85728205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8908 3.2486 -3.9898 12.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0910 -164.7760 -234.0310 131.7556 12.8244 -43.9420

JOB |

Energies

Energy Value Units
SCF Done: -2026.85728205 Eh
Zero-point correction 0.620745 Eh
Thermal correction to Energy 0.660338 Eh
Thermal correction to Enthalpy 0.661282 Eh
Thermal correction to Gibbs Free Energy 0.550744 Eh
Sum of electronic and zero-point Energies -2026.236537 Eh
Sum of electronic and thermal Energies -2026.196944 Eh
Sum of electronic and thermal Enthalpies -2026.196000 Eh
Sum of electronic and thermal Free Energies -2026.306538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8908 3.2485 -3.9898 12.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0910 -164.7762 -234.0310 131.7556 12.8245 -43.9420

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