GENERAL INFO

Title: /Mechanisms/Side_Intermediates/TS_CC_FreeAlk TS_CC_FreeAlk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8041
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: -2026.82625673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7177 -1.2429 -13.6228 16.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.8851 -245.7914 -305.2636 -117.6472 -70.8040 -167.4905

JOB |

Energies

Energy Value Units
SCF Done: -2026.82625673 Eh
Zero-point correction 0.623004 Eh
Thermal correction to Energy 0.661112 Eh
Thermal correction to Enthalpy 0.662056 Eh
Thermal correction to Gibbs Free Energy 0.552848 Eh
Sum of electronic and zero-point Energies -2026.203253 Eh
Sum of electronic and thermal Energies -2026.165145 Eh
Sum of electronic and thermal Enthalpies -2026.164201 Eh
Sum of electronic and thermal Free Energies -2026.273409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7177 -1.2429 -13.6228 16.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.8851 -245.7914 -305.2636 -117.6471 -70.8040 -167.4906

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