GENERAL INFO

Title: 10_-Hydroxyusambarensine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195338
Program: Gaussian 09 IA32W-G09RevA.02
Author: Semenov, Valentin
Formula: C29H28N4O
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: -1416.14601340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6476 -1.1712 -0.3163 2.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5111 -211.0098 -193.9258 16.6832 11.0444 11.1329

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