GENERAL INFO

Title: TS3-dash-irc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216203
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C37H38CuN2O6Ru
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -3727.58687437 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7149 -1.3881 -2.4479 6.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.3321 -290.2287 -291.6847 -12.5997 10.7358 6.0566

Report data Creative Commons License
This HTML file Creative Commons License