GENERAL INFO

Title: /Mechanisms/Side_Intermediates/Carb_Free_NoH Carb_Free_NoH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8047
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 31 H 36 Al 1 N 1 O 7
Calculation type: Geometry optimization Minimum
Method(s): wb97xd - 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: -2026.85448353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8798 4.0409 -27.6677 28.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6337 -139.2267 -427.8125 82.5395 -63.9506 -297.5460

JOB |

Energies

Energy Value Units
SCF Done: -2026.85448353 Eh
Zero-point correction 0.625548 Eh
Thermal correction to Energy 0.664348 Eh
Thermal correction to Enthalpy 0.665292 Eh
Thermal correction to Gibbs Free Energy 0.555487 Eh
Sum of electronic and zero-point Energies -2026.228936 Eh
Sum of electronic and thermal Energies -2026.190135 Eh
Sum of electronic and thermal Enthalpies -2026.189191 Eh
Sum of electronic and thermal Free Energies -2026.298997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8798 4.0409 -27.6677 28.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6337 -139.2268 -427.8124 82.5395 -63.9506 -297.5459

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