GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh_Ep/Chelate Chelate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8127
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 30 H 36 Al 1 N 1 O 5
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: -1838.31984699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1123 -2.2087 5.2620 8.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.2996 -266.1478 -178.6355 -71.1600 8.1132 33.3231

JOB |

Energies

Energy Value Units
SCF Done: -1838.31984699 Eh
Zero-point correction 0.611487 Eh
Thermal correction to Energy 0.647146 Eh
Thermal correction to Enthalpy 0.648090 Eh
Thermal correction to Gibbs Free Energy 0.546450 Eh
Sum of electronic and zero-point Energies -1837.708360 Eh
Sum of electronic and thermal Energies -1837.672701 Eh
Sum of electronic and thermal Enthalpies -1837.671757 Eh
Sum of electronic and thermal Free Energies -1837.773397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1123 -2.2087 5.2620 8.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.2996 -266.1479 -178.6355 -71.1600 8.1133 33.3232

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