GENERAL INFO

Title: /Figure 5b/IRC IRC TS1-Int1-2bc-dd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494499
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: -2297.70015057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6168 0.2904 11.8912 14.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.9450 -206.4047 -246.5769 1.0763 37.0275 -1.3583

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