GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC_Tests/TS_H/Freq Freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8061
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: -2026.35431490 Eh
Zero-point correction 0.625659 Eh
Thermal correction to Energy 0.663311 Eh
Thermal correction to Enthalpy 0.664255 Eh
Thermal correction to Gibbs Free Energy 0.556569 Eh
Sum of electronic and zero-point Energies -2025.728656 Eh
Sum of electronic and thermal Energies -2025.691004 Eh
Sum of electronic and thermal Enthalpies -2025.690060 Eh
Sum of electronic and thermal Free Energies -2025.797746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6879 2.3284 -2.5957 3.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.6612 -176.8551 -241.4834 -13.0995 -7.2959 -44.7331

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