GENERAL INFO

Title: /Mechanisms/Side_Intermediates/TS_Isom_Alk TS_Isom_Alk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8039
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 30 H 36 Al 1 N 1 O 5
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: -1838.28485771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5374 0.0516 -3.9503 6.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1668 -214.8506 -213.1531 43.4820 2.1336 -63.7552

JOB |

Energies

Energy Value Units
SCF Done: -1838.28485771 Eh
Zero-point correction 0.609753 Eh
Thermal correction to Energy 0.644881 Eh
Thermal correction to Enthalpy 0.645825 Eh
Thermal correction to Gibbs Free Energy 0.544672 Eh
Sum of electronic and zero-point Energies -1837.675105 Eh
Sum of electronic and thermal Energies -1837.639977 Eh
Sum of electronic and thermal Enthalpies -1837.639033 Eh
Sum of electronic and thermal Free Energies -1837.740186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5374 0.0516 -3.9503 6.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1669 -214.8507 -213.1532 43.4821 2.1336 -63.7552

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