GENERAL INFO

Title: /Mechanisms/OH_Insertion/Bimetallic/TS_FC_2Al/Scan2D/FAIL FAIL
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7840
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 58 H 66 Al 2 N 2 O 10
Calculation type: Geometry optimization Minimum
Method(s): RPM6

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

JOB |

Energies

Energy Value Units
SCF Done: -0.919379165136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9564 4.0034 0.9576 4.5576

Quadrupole moment

XX YY ZZ XY XZ YZ

Report data Creative Commons License
This HTML file Creative Commons License