GENERAL INFO

Title: /Figure S9/IRC IRC TS2-Int3-2bc-dd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494523
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: -2297.69709262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6633 7.2293 -7.8573 13.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.1561 -198.3179 -241.7798 29.6759 -17.3968 6.9927

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