GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_Insertion/Guess/Opt Opt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8068
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: -2026.42495057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0554 3.7572 3.1912 5.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.4658 -163.5797 -211.6343 -13.5458 8.4301 28.2531

JOB |

Energies

Energy Value Units
SCF Done: -2026.42495057 Eh
Zero-point correction 0.629534 Eh
Thermal correction to Energy 0.668713 Eh
Thermal correction to Enthalpy 0.669657 Eh
Thermal correction to Gibbs Free Energy 0.557711 Eh
Sum of electronic and zero-point Energies -2025.795417 Eh
Sum of electronic and thermal Energies -2025.756238 Eh
Sum of electronic and thermal Enthalpies -2025.755294 Eh
Sum of electronic and thermal Free Energies -2025.867240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0554 3.7572 3.1912 5.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.4658 -163.5796 -211.6343 -13.5459 8.4301 28.2530

Report data Creative Commons License
This HTML file Creative Commons License