GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Open_Ligand/CC CC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8091
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 nosymm - 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: -2026.88013265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0810 -7.2828 1.5540 10.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8796 -391.7203 -215.6213 54.9806 46.2853 -30.7836

JOB |

Energies

Energy Value Units
SCF Done: -2026.88013265 Eh
Zero-point correction 0.627334 Eh
Thermal correction to Energy 0.665600 Eh
Thermal correction to Enthalpy 0.666545 Eh
Thermal correction to Gibbs Free Energy 0.556731 Eh
Sum of electronic and zero-point Energies -2026.252799 Eh
Sum of electronic and thermal Energies -2026.214532 Eh
Sum of electronic and thermal Enthalpies -2026.213588 Eh
Sum of electronic and thermal Free Energies -2026.323402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0810 -7.2829 1.5540 10.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8797 -391.7207 -215.6212 54.9808 46.2854 -30.7834

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