GENERAL INFO

Title: /Figure S9/IRC IRC-TS1-Int1-2ac-dd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494519
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: -2297.69603581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7044 -2.6927 -1.6737 9.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4282 -182.6171 -256.1715 20.4594 -15.4965 5.7220

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