GENERAL INFO

Title: /NMR_IR/IR/BP86/HCarb2 HCarb2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8518
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: -2027.46112978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5870 -3.1587 -0.3593 7.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.2791 -292.5503 -218.9461 -95.6809 -17.0928 -31.3716

JOB |

Energies

Energy Value Units
SCF Done: -2027.46112978 Eh
Zero-point correction 0.599497 Eh
Thermal correction to Energy 0.639941 Eh
Thermal correction to Enthalpy 0.640885 Eh
Thermal correction to Gibbs Free Energy 0.527391 Eh
Sum of electronic and zero-point Energies -2026.861633 Eh
Sum of electronic and thermal Energies -2026.821189 Eh
Sum of electronic and thermal Enthalpies -2026.820245 Eh
Sum of electronic and thermal Free Energies -2026.933739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5870 -3.1587 -0.3593 7.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.2794 -292.5502 -218.9461 -95.6810 -17.0930 -31.3716

Report data Creative Commons License
This HTML file Creative Commons License