GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Post Post
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8103
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: -2026.91372226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9846 8.3953 -7.9006 11.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6137 -45.7954 -249.2123 71.7211 -21.2399 -65.9164

JOB |

Energies

Energy Value Units
SCF Done: -2026.91372226 Eh
Zero-point correction 0.627049 Eh
Thermal correction to Energy 0.665721 Eh
Thermal correction to Enthalpy 0.666666 Eh
Thermal correction to Gibbs Free Energy 0.555173 Eh
Sum of electronic and zero-point Energies -2026.286673 Eh
Sum of electronic and thermal Energies -2026.248001 Eh
Sum of electronic and thermal Enthalpies -2026.247057 Eh
Sum of electronic and thermal Free Energies -2026.358550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9847 8.3953 -7.9006 11.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6137 -45.7953 -249.2123 71.7212 -21.2399 -65.9164

Report data Creative Commons License
This HTML file Creative Commons License