GENERAL INFO

Title: /NMR_IR/IR/wB97xD/CarbH_Eq/Restart Restart
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8500
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: -2026.89122380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5851 -0.4359 -1.1831 2.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7883 -246.5605 -216.1796 -25.2725 -1.0098 -31.1382

JOB |

Energies

Energy Value Units
SCF Done: -2026.89122380 Eh
Zero-point correction 0.625718 Eh
Thermal correction to Energy 0.664809 Eh
Thermal correction to Enthalpy 0.665753 Eh
Thermal correction to Gibbs Free Energy 0.554411 Eh
Sum of electronic and zero-point Energies -2026.265505 Eh
Sum of electronic and thermal Energies -2026.226414 Eh
Sum of electronic and thermal Enthalpies -2026.225470 Eh
Sum of electronic and thermal Free Energies -2026.336813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5851 -0.4359 -1.1831 2.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7883 -246.5604 -216.1796 -25.2725 -1.0098 -31.1382

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