GENERAL INFO

Title: /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/FAIL FAIL
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8341
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 31 H 38 Al 1 N 1 O 8
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: -2103.31675795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2056 4.8342 -0.7947 9.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5057 -134.1461 -224.9035 82.8059 39.0911 -3.6269

JOB |

Energies

Energy Value Units
SCF Done: -2103.31675795 Eh
Zero-point correction 0.650602 Eh
Thermal correction to Energy 0.690777 Eh
Thermal correction to Enthalpy 0.691721 Eh
Thermal correction to Gibbs Free Energy 0.580642 Eh
Sum of electronic and zero-point Energies -2102.666156 Eh
Sum of electronic and thermal Energies -2102.625981 Eh
Sum of electronic and thermal Enthalpies -2102.625037 Eh
Sum of electronic and thermal Free Energies -2102.736116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2056 4.8342 -0.7947 9.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5057 -134.1462 -224.9036 82.8059 39.0911 -3.6269

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