GENERAL INFO

Title: /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat/Scan_CC3/Zoom/Guess1_FAIL
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7870
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 31 H 36 Al 1 N 1 O 7
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -2026.39643248 Eh
Zero-point correction 0.631805 Eh
Thermal correction to Energy 0.667383 Eh
Thermal correction to Enthalpy 0.668327 Eh
Thermal correction to Gibbs Free Energy 0.567048 Eh
Sum of electronic and zero-point Energies -2025.764628 Eh
Sum of electronic and thermal Energies -2025.729049 Eh
Sum of electronic and thermal Enthalpies -2025.728105 Eh
Sum of electronic and thermal Free Energies -2025.829384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0080 3.3658 10.1810 10.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.6814 -155.3673 -156.1883 12.3039 49.0683 103.9835

Report data Creative Commons License
This HTML file Creative Commons License