GENERAL INFO

Title: /NMR_IR/IR/wB97xD/HCarb HCarb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8501
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: -2026.90049291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1640 -3.8451 1.2217 5.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.8915 -315.5654 -196.5436 24.8954 20.9031 -10.4344

JOB |

Energies

Energy Value Units
SCF Done: -2026.90049291 Eh
Zero-point correction 0.625906 Eh
Thermal correction to Energy 0.664747 Eh
Thermal correction to Enthalpy 0.665691 Eh
Thermal correction to Gibbs Free Energy 0.555411 Eh
Sum of electronic and zero-point Energies -2026.274587 Eh
Sum of electronic and thermal Energies -2026.235746 Eh
Sum of electronic and thermal Enthalpies -2026.234802 Eh
Sum of electronic and thermal Free Energies -2026.345082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1639 -3.8451 1.2217 5.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.8916 -315.5653 -196.5436 24.8953 20.9031 -10.4342

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