GENERAL INFO

Title: /NMR_IR/IR/wB97xD/HCarb2/No_H No_H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8492
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: -2026.90741120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6331 0.3394 -2.0169 3.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.7558 -210.3383 -245.7855 19.2414 30.2520 -36.2367

JOB |

Energies

Energy Value Units
SCF Done: -2026.90741120 Eh
Zero-point correction 0.626467 Eh
Thermal correction to Energy 0.664993 Eh
Thermal correction to Enthalpy 0.665937 Eh
Thermal correction to Gibbs Free Energy 0.557126 Eh
Sum of electronic and zero-point Energies -2026.280944 Eh
Sum of electronic and thermal Energies -2026.242418 Eh
Sum of electronic and thermal Enthalpies -2026.241474 Eh
Sum of electronic and thermal Free Energies -2026.350285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6331 0.3393 -2.0169 3.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.7558 -210.3384 -245.7855 19.2414 30.2520 -36.2367

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