GENERAL INFO

Title: Oxojatrophadiene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195330
Program: Gaussian 09 IA32W-G09RevA.02
Author: Semenov, Valentin
Formula: C37H46O13
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 Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -2415.67970973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0877 2.2186 -5.4576 9.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.1904 -292.2852 -304.0574 30.5551 21.4209 -27.8539

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