GENERAL INFO

Title: /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/Reactants/Al Al
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8297
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 27 H 30 Al 1 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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: -1570.49307571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1357 -6.1228 0.3831 6.4959

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9105 -186.6584 -195.2930 20.7455 -6.6581 -12.1988

JOB |

Energies

Energy Value Units
SCF Done: -1570.49307571 Eh
Zero-point correction 0.510366 Eh
Thermal correction to Energy 0.540938 Eh
Thermal correction to Enthalpy 0.541882 Eh
Thermal correction to Gibbs Free Energy 0.449907 Eh
Sum of electronic and zero-point Energies -1569.982709 Eh
Sum of electronic and thermal Energies -1569.952138 Eh
Sum of electronic and thermal Enthalpies -1569.951193 Eh
Sum of electronic and thermal Free Energies -1570.043168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1356 -6.1228 0.3831 6.4959

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9104 -186.6584 -195.2931 20.7455 -6.6581 -12.1989

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