GENERAL INFO

Title: /Mechanisms/Side_Intermediates/Carb_HBond_OEp_HL Carb_HBond_OEp_HL
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8043
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: -2026.44890280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2832 2.4376 -2.3099 9.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.3341 -183.9889 -198.1694 -85.2454 -21.2460 -31.0225

JOB |

Energies

Energy Value Units
SCF Done: -2026.44890280 Eh
Zero-point correction 0.632269 Eh
Thermal correction to Energy 0.670418 Eh
Thermal correction to Enthalpy 0.671362 Eh
Thermal correction to Gibbs Free Energy 0.563412 Eh
Sum of electronic and zero-point Energies -2025.816633 Eh
Sum of electronic and thermal Energies -2025.778485 Eh
Sum of electronic and thermal Enthalpies -2025.777541 Eh
Sum of electronic and thermal Free Energies -2025.885491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2832 2.4376 -2.3099 9.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.3341 -183.9887 -198.1693 -85.2453 -21.2459 -31.0224

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