GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/TS_Freq/OPT OPT
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8094
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: -2026.83611635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1278 -1.1273 -18.5598 20.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.2550 -249.5765 -315.2960 -127.9765 -124.8985 -224.8065

JOB |

Energies

Energy Value Units
SCF Done: -2026.83611635 Eh
Zero-point correction 0.625026 Eh
Thermal correction to Energy 0.663468 Eh
Thermal correction to Enthalpy 0.664412 Eh
Thermal correction to Gibbs Free Energy 0.555295 Eh
Sum of electronic and zero-point Energies -2026.211090 Eh
Sum of electronic and thermal Energies -2026.172649 Eh
Sum of electronic and thermal Enthalpies -2026.171705 Eh
Sum of electronic and thermal Free Energies -2026.280821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1278 -1.1273 -18.5598 20.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.2550 -249.5764 -315.2960 -127.9765 -124.8986 -224.8065

Report data Creative Commons License
This HTML file Creative Commons License