GENERAL INFO

Title: /Figure S9/IRC IRC TS2-Int2-2ac-dd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494522
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: -2297.67628216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7212 5.0330 -7.3679 12.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.4315 -198.6582 -240.3636 25.2285 -14.2681 5.3905

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