GENERAL INFO

Title: /Figure 5b/IRC IRC TS1-Int2-2bc-dd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494500
Program: Gaussian 16 ES64L-G16RevA.03
Author: Roca Sanchez, Izan: Luis Luis, Josep Maria: Romero Garcia, Maria Isabel
Formula: C29H23Cl2N3Ru
Calculation type: Single point Structure
Method(s): b3lyp IRC

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2297.70324649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2219 0.5182 11.5136 14.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.0189 -206.1194 -244.5080 -1.3703 37.3245 -3.1801

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