GENERAL INFO

Title: Scan2a1-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/534
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 38 H 46 Al 1 Cl 1 N 1 O 6
Calculation type: Geometry optimization Minimum
Method(s): RB97D3

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Frozen section

JOB |

Energies

Energy Value Units
SCF Done: -1998.40004869 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6446 -50.2610 11.0684 52.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.7726 -857.0195 -352.0068 -112.1772 23.8823 117.3130

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