GENERAL INFO

Title: Trioxacarcin_D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195328
Program: Gaussian 09 IA32W-G09RevA.02
Author: Semenov, Valentin
Formula: C39H48O19
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: -2944.39250460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7691 -5.5858 1.8506 11.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.2518 -370.0949 -313.9892 -30.2051 -18.5721 1.0901

Report data Creative Commons License
This HTML file Creative Commons License