GENERAL INFO

Title: /NMR_IR/IR/wB97xD/HCarb/B3LYP B3LYP
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8505
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): RB3LYP
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: -2027.48159170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8732 -3.7179 2.0545 5.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1007 -312.5048 -194.9567 20.2325 22.9163 -1.6035

JOB |

Energies

Energy Value Units
SCF Done: -2027.48159170 Eh
Zero-point correction 0.617177 Eh
Thermal correction to Energy 0.657162 Eh
Thermal correction to Enthalpy 0.658106 Eh
Thermal correction to Gibbs Free Energy 0.543924 Eh
Sum of electronic and zero-point Energies -2026.864415 Eh
Sum of electronic and thermal Energies -2026.824430 Eh
Sum of electronic and thermal Enthalpies -2026.823486 Eh
Sum of electronic and thermal Free Energies -2026.937668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8732 -3.7178 2.0545 5.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1007 -312.5045 -194.9568 20.2325 22.9162 -1.6035

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