GENERAL INFO

Title: TS5-IRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215824
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C24H29NRh
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1096.48852212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0310 1.8531 -0.4403 2.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2993 -129.4661 -155.1231 3.9672 1.7626 -1.4289

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