GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Open_Ligand/Scan_CC/Zoom/Guess_FAIL Guess_FAIL
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8088
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 31 H 36 Al 1 N 1 O 7
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: -2026.76261001 Eh
Zero-point correction 0.624717 Eh
Thermal correction to Energy 0.661590 Eh
Thermal correction to Enthalpy 0.662534 Eh
Thermal correction to Gibbs Free Energy 0.556909 Eh
Sum of electronic and zero-point Energies -2026.137893 Eh
Sum of electronic and thermal Energies -2026.101020 Eh
Sum of electronic and thermal Enthalpies -2026.100076 Eh
Sum of electronic and thermal Free Energies -2026.205701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2810 -6.7913 2.9037 10.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8610 -386.4137 -204.1293 65.7345 48.9541 -12.8353

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