GENERAL INFO

Title: 3-Dihydrodiscorhabdin-C_TS1_Forward_IRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479157
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C18H15Br2N3O
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

JOB |

Energies

Energy Value Units
SCF Done: -6082.02110574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4430 -0.3871 -1.2962 11.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8999 -83.8758 -134.7992 7.8370 -14.1002 -16.2836

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