GENERAL INFO

Title: /Mechanisms/Side_Intermediates/HCarb_HBond_Ligand HCarb_HBond_Ligand
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8030
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): RwB97XD - 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: -2026.45475379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1944 -4.4148 -2.5520 6.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2312 -312.7750 -228.3983 29.0408 27.5040 -61.9973

JOB |

Energies

Energy Value Units
SCF Done: -2026.45475379 Eh
Zero-point correction 0.631547 Eh
Thermal correction to Energy 0.670018 Eh
Thermal correction to Enthalpy 0.670962 Eh
Thermal correction to Gibbs Free Energy 0.561803 Eh
Sum of electronic and zero-point Energies -2025.823206 Eh
Sum of electronic and thermal Energies -2025.784736 Eh
Sum of electronic and thermal Enthalpies -2025.783792 Eh
Sum of electronic and thermal Free Energies -2025.892951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1945 -4.4148 -2.5520 6.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2311 -312.7751 -228.3982 29.0410 27.5040 -61.9974

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