GENERAL INFO

Title: Scan3a-trans-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/352
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 75 H 92 Al 2 Cl 1 N 2 O 10
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Frozen section

JOB |

Energies

Energy Value Units
SCF Done: -3792.32284226 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0149 -23.6894 2.1723 23.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-600.4513 -727.8427 -598.6172 14.7567 -10.1500 29.5110

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