GENERAL INFO

Title: /Extra_Calculations/IC_Isomerization/Alkoxide/Zoom/Zoom_Zoom/Forward/Guess Guess
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8228
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 30 H 36 Al 1 N 1 O 5
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -1838.19161356 Eh
Zero-point correction 0.608178 Eh
Thermal correction to Energy 0.642157 Eh
Thermal correction to Enthalpy 0.643101 Eh
Thermal correction to Gibbs Free Energy 0.544540 Eh
Sum of electronic and zero-point Energies -1837.583436 Eh
Sum of electronic and thermal Energies -1837.549457 Eh
Sum of electronic and thermal Enthalpies -1837.548513 Eh
Sum of electronic and thermal Free Energies -1837.647074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6767 5.2371 -0.2246 5.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6134 -88.7036 -209.8161 -27.0931 0.3121 -1.9186

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