GENERAL INFO

Title: /NMR_IR/IR/BP86/HCarb HCarb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8508
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): RBP86
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: -2027.46121012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8639 -3.7328 2.4842 5.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.2416 -313.7365 -192.0774 20.6403 22.4270 2.2156

JOB |

Energies

Energy Value Units
SCF Done: -2027.46121012 Eh
Zero-point correction 0.598275 Eh
Thermal correction to Energy 0.639492 Eh
Thermal correction to Enthalpy 0.640436 Eh
Thermal correction to Gibbs Free Energy 0.523314 Eh
Sum of electronic and zero-point Energies -2026.862935 Eh
Sum of electronic and thermal Energies -2026.821718 Eh
Sum of electronic and thermal Enthalpies -2026.820774 Eh
Sum of electronic and thermal Free Energies -2026.937896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8639 -3.7328 2.4842 5.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.2416 -313.7365 -192.0774 20.6403 22.4270 2.2156

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