GENERAL INFO

Title: Scan2b1-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/515
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: -1998.41369024 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9392 -48.7336 9.0597 51.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.8052 -825.5830 -347.5668 -149.5769 23.2438 91.2251

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