GENERAL INFO

Title: TS4-dashdash-irc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216198
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 1

JOB |

Energies

Energy Value Units
SCF Done: -1630.62303452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3771 0.8966 0.6747 3.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3174 -244.3468 -233.6553 9.7994 5.2810 6.1833

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