GENERAL INFO

Title: /Mechanisms/Side_Intermediates/Carb_HBond_HL_OEp Carb_HBond_HL_OEp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8026
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: -2026.44913897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8655 -0.3624 -7.8014 11.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.5284 -228.5472 -246.1058 -83.7829 -28.6947 -103.9664

JOB |

Energies

Energy Value Units
SCF Done: -2026.44913897 Eh
Zero-point correction 0.632432 Eh
Thermal correction to Energy 0.670697 Eh
Thermal correction to Enthalpy 0.671641 Eh
Thermal correction to Gibbs Free Energy 0.562785 Eh
Sum of electronic and zero-point Energies -2025.816707 Eh
Sum of electronic and thermal Energies -2025.778442 Eh
Sum of electronic and thermal Enthalpies -2025.777498 Eh
Sum of electronic and thermal Free Energies -2025.886354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8655 -0.3624 -7.8015 11.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.5284 -228.5472 -246.1059 -83.7828 -28.6948 -103.9664

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