GENERAL INFO

Title: /Extra_Calculations/Protonated_Cat/wB97xD wB97xD
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8363
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 27 H 31 Al 1 N 1 O 3
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: 1 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: -1570.38891645 Eh
Zero-point correction 0.528239 Eh
Thermal correction to Energy 0.558710 Eh
Thermal correction to Enthalpy 0.559654 Eh
Thermal correction to Gibbs Free Energy 0.469758 Eh
Sum of electronic and zero-point Energies -1569.860677 Eh
Sum of electronic and thermal Energies -1569.830206 Eh
Sum of electronic and thermal Enthalpies -1569.829262 Eh
Sum of electronic and thermal Free Energies -1569.919159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9683 0.2639 1.8216 9.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3419 -147.8128 -178.7915 9.7041 -19.6498 -1.3173

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