GENERAL INFO

Title: /Extra_Calculations/IC_Isomerization/Alkoxide/Zoom/Zoom_Zoom/Forward/Guess/Frozen_FAIL
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8230
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

Frozen section

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: -1838.31011635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5121 6.5006 3.0889 7.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.7737 -64.5384 -185.3212 -19.7776 15.0144 35.4459

JOB |

Energies

Energy Value Units
SCF Done: -1838.31011635 Eh
Zero-point correction 0.609711 Eh
Thermal correction to Energy 0.645521 Eh
Thermal correction to Enthalpy 0.646465 Eh
Thermal correction to Gibbs Free Energy 0.543699 Eh
Sum of electronic and zero-point Energies -1837.700406 Eh
Sum of electronic and thermal Energies -1837.664595 Eh
Sum of electronic and thermal Enthalpies -1837.663651 Eh
Sum of electronic and thermal Free Energies -1837.766418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5121 6.5006 3.0888 7.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.7736 -64.5384 -185.3212 -19.7775 15.0144 35.4458

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