GENERAL INFO

Title: /Mechanisms/Side_Intermediates/TS_CC_Down_OH/From_Frozen From_Frozen
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8038
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: -2026.40409937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6895 -10.7931 -3.0482 12.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7723 -437.7194 -232.5534 19.5342 19.7409 -80.5677

JOB |

Energies

Energy Value Units
SCF Done: -2026.40409937 Eh
Zero-point correction 0.629069 Eh
Thermal correction to Energy 0.667095 Eh
Thermal correction to Enthalpy 0.668039 Eh
Thermal correction to Gibbs Free Energy 0.560726 Eh
Sum of electronic and zero-point Energies -2025.775030 Eh
Sum of electronic and thermal Energies -2025.737004 Eh
Sum of electronic and thermal Enthalpies -2025.736060 Eh
Sum of electronic and thermal Free Energies -2025.843374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6895 -10.7931 -3.0482 12.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7723 -437.7194 -232.5534 19.5342 19.7409 -80.5677

Report data Creative Commons License
This HTML file Creative Commons License