GENERAL INFO

Title: Scan2b1-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/500
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: -1998.40723628 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6662 -47.8331 9.2592 50.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-366.3993 -805.3598 -348.7312 -135.3218 20.6187 91.6026

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