GENERAL INFO

Title: Scan3b-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/470
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): RB97D3

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Frozen section

JOB |

Energies

Energy Value Units
SCF Done: -3792.31849225 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8129 -30.4768 13.5777 33.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-587.9823 -774.8697 -682.7954 22.7207 -27.3903 101.5100

Report data Creative Commons License
This HTML file Creative Commons License