GENERAL INFO

Title: TS4-dash-triplet-irc_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216193
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C33H32N2O2Ru
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -1630.53980166 Eh

Spin

S^2

S**2 before annihilation = 2.0342

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3365 7.4971 1.0007 7.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.5036 -227.4038 -229.8314 -0.8908 14.1098 2.8398

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