GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC_Tests/TS_H TS_H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8060
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: -2026.37774690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6379 1.2988 -2.6679 3.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.8608 -201.0151 -240.0796 -14.8386 -6.2732 -51.5308

JOB |

Energies

Energy Value Units
SCF Done: -2026.37774690 Eh
Zero-point correction 0.630303 Eh
Thermal correction to Energy 0.668122 Eh
Thermal correction to Enthalpy 0.669066 Eh
Thermal correction to Gibbs Free Energy 0.561633 Eh
Sum of electronic and zero-point Energies -2025.747444 Eh
Sum of electronic and thermal Energies -2025.709625 Eh
Sum of electronic and thermal Enthalpies -2025.708680 Eh
Sum of electronic and thermal Free Energies -2025.816114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6379 1.2988 -2.6679 3.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.8607 -201.0151 -240.0796 -14.8386 -6.2732 -51.5308

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