GENERAL INFO

Title: Scan3a-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/403
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: Geometry optimization Minimum
Method(s): b97d3 nosymm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Frozen section

JOB |

Energies

Energy Value Units
SCF Done: -3792.33122916 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1371 -24.7439 6.2524 26.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-632.4161 -735.3168 -606.6320 42.5399 -29.4027 51.2576

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