GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_SN1/Retention/TS_Isom TS_Isom
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7882
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: -2103.31116217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2459 -9.4786 7.5798 12.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.2775 -427.1501 -149.6132 -31.4874 13.4122 6.4862

JOB |

Energies

Energy Value Units
SCF Done: -2103.31116217 Eh
Zero-point correction 0.648983 Eh
Thermal correction to Energy 0.689687 Eh
Thermal correction to Enthalpy 0.690632 Eh
Thermal correction to Gibbs Free Energy 0.577174 Eh
Sum of electronic and zero-point Energies -2102.662179 Eh
Sum of electronic and thermal Energies -2102.621475 Eh
Sum of electronic and thermal Enthalpies -2102.620531 Eh
Sum of electronic and thermal Free Energies -2102.733988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2459 -9.4786 7.5797 12.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.2776 -427.1505 -149.6135 -31.4873 13.4123 6.4859

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