GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat/Scans_CC/Guess/TS TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7866
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 34 H 42 Al 1 N 1 O 9
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: -2294.65743986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6469 6.2469 -27.6862 29.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3861 -112.4513 -472.1195 97.6404 -46.6560 -272.4088

JOB |

Energies

Energy Value Units
SCF Done: -2294.65743986 Eh
Zero-point correction 0.724300 Eh
Thermal correction to Energy 0.769375 Eh
Thermal correction to Enthalpy 0.770319 Eh
Thermal correction to Gibbs Free Energy 0.643960 Eh
Sum of electronic and zero-point Energies -2293.933140 Eh
Sum of electronic and thermal Energies -2293.888065 Eh
Sum of electronic and thermal Enthalpies -2293.887121 Eh
Sum of electronic and thermal Free Energies -2294.013480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6469 6.2469 -27.6862 29.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3861 -112.4516 -472.1194 97.6404 -46.6558 -272.4089

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