GENERAL INFO

Title: /Mechanisms/Side_Intermediates/HCarb_HLigand HCarb_HLigand
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8022
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: -2026.90314361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1672 5.5604 -1.7567 7.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2600 -109.5513 -242.2330 59.6519 21.0622 -7.2630

JOB |

Energies

Energy Value Units
SCF Done: -2026.90314361 Eh
Zero-point correction 0.626946 Eh
Thermal correction to Energy 0.664859 Eh
Thermal correction to Enthalpy 0.665803 Eh
Thermal correction to Gibbs Free Energy 0.558543 Eh
Sum of electronic and zero-point Energies -2026.276198 Eh
Sum of electronic and thermal Energies -2026.238285 Eh
Sum of electronic and thermal Enthalpies -2026.237340 Eh
Sum of electronic and thermal Free Energies -2026.344600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1672 5.5604 -1.7567 7.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2599 -109.5513 -242.2331 59.6519 21.0621 -7.2630

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