GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh_Ep/Hemi_Carb Hemi_Carb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8131
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 Minimum
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: -2026.89267373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8974 -1.8861 -1.4154 6.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9468 -276.8577 -219.7835 54.9582 2.3429 -41.2466

JOB |

Energies

Energy Value Units
SCF Done: -2026.89267373 Eh
Zero-point correction 0.624241 Eh
Thermal correction to Energy 0.663495 Eh
Thermal correction to Enthalpy 0.664439 Eh
Thermal correction to Gibbs Free Energy 0.555293 Eh
Sum of electronic and zero-point Energies -2026.268432 Eh
Sum of electronic and thermal Energies -2026.229179 Eh
Sum of electronic and thermal Enthalpies -2026.228235 Eh
Sum of electronic and thermal Free Energies -2026.337381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8974 -1.8861 -1.4154 6.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9468 -276.8576 -219.7839 54.9579 2.3428 -41.2470

Report data Creative Commons License
This HTML file Creative Commons License