GENERAL INFO

Title: /Dimer/Al_H_I/Insertion/TS2/FAIL/Frozen Frozen
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1041
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 49 H 46 Al 2 I 1 N 2 O 9
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: -2696.43078868 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.6397 -7.6566 -16.1866 29.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-546.7392 -434.7214 -499.3515 32.6376 99.7104 -33.0428

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