GENERAL INFO

Title: /NMR_IR/IR/wB97xD/HCarb2/H_Bond H_Bond
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8489
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: -2026.90452692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8956 -2.8964 -0.0205 7.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.7386 -285.4035 -213.4645 -97.6707 -15.6387 -26.8414

JOB |

Energies

Energy Value Units
SCF Done: -2026.90452692 Eh
Zero-point correction 0.627057 Eh
Thermal correction to Energy 0.665428 Eh
Thermal correction to Enthalpy 0.666372 Eh
Thermal correction to Gibbs Free Energy 0.558041 Eh
Sum of electronic and zero-point Energies -2026.277470 Eh
Sum of electronic and thermal Energies -2026.239099 Eh
Sum of electronic and thermal Enthalpies -2026.238155 Eh
Sum of electronic and thermal Free Energies -2026.346486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8956 -2.8964 -0.0205 7.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.7387 -285.4035 -213.4645 -97.6707 -15.6387 -26.8414

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