GENERAL INFO

Title: Quinine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195342
Program: Gaussian 09 IA32W-G09RevA.02
Author: Semenov, Valentin
Formula: C20H24N2O2
Calculation type: Geometry optimization Minimum
Method(s): RM062X

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -1036.51136628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7488 0.9617 -2.8006 4.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7571 -136.5188 -141.8056 4.0779 -3.7465 3.0089

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