GENERAL INFO

Title: Matopensine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195336
Program: Gaussian 09 IA32W-G09RevA.02
Author: Semenov, Valentin
Formula: C38H42N4O
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 C2 NOp 2

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: -1767.52072523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 2.6014 2.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7400 -247.8035 -267.3616 -8.0227 -0.0000 -0.0000

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