GENERAL INFO

Title: /Mechanisms/OH_Insertion/Bimetallic/TS_Insertion_2Al TS_Insertion_2Al
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7825
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 58 H 66 Al 2 N 2 O 10
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: -3596.88754876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.2328 16.0796 14.1974 30.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-366.2638 -121.6947 -496.6518 204.0529 -32.2345 85.9693

JOB |

Energies

Energy Value Units
SCF Done: -3596.88754876 Eh
Zero-point correction 1.143727 Eh
Thermal correction to Energy 1.213250 Eh
Thermal correction to Enthalpy 1.214194 Eh
Thermal correction to Gibbs Free Energy 1.041235 Eh
Sum of electronic and zero-point Energies -3595.743822 Eh
Sum of electronic and thermal Energies -3595.674299 Eh
Sum of electronic and thermal Enthalpies -3595.673354 Eh
Sum of electronic and thermal Free Energies -3595.846314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.2328 16.0796 14.1974 30.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-366.2638 -121.6947 -496.6517 204.0527 -32.2345 85.9692

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