GENERAL INFO

Title: 3-Dihydrodiscorhabdin-C_TS2_Reverse_IRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479163
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: -6082.02441607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6443 -0.6218 -2.5119 5.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6262 -100.8499 -118.0732 9.9113 -30.0764 -24.9969

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