GENERAL INFO

Title: /Bimetallic/Insertion_2CO2/polycho/alternativo/ts_isom/6_31G/scan scan
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1246
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 35 H 32 Al 1 Cl 6 I 1 N 1 O 9
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: -2187.13033986 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7802 -47.7728 -9.7711 49.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-463.7525 -884.0109 -428.2916 -90.6122 3.8914 -96.2707

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