GENERAL INFO

Title: Cycleanine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195339
Program: Gaussian 09 IA32W-G09RevA.02
Author: Semenov, Valentin
Formula: C38H42N2O6
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: -2034.15170065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.4537 0.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.0166 -273.6229 -252.4946 -27.5270 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License