GENERAL INFO

Title: Bielschowskysin
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195331
Program: Gaussian 09 IA32W-G09RevA.02
Author: Semenov, Valentin
Formula: C22H26O9
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 Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -1531.00632219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3683 -3.9175 -0.0877 5.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9188 -159.3305 -197.6733 5.5105 -14.0631 3.4586

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