GENERAL INFO

Title: Scan3a-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/484
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: -3792.32181467 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2097 -24.2115 3.1210 25.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-637.8607 -737.1488 -586.4707 52.1127 -38.1002 29.3576

Report data Creative Commons License
This HTML file Creative Commons License