GENERAL INFO

Title: TSS_EtoG_IRC_forward
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215515
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C15H27
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
SCF Done: -587.510644503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2886 -2.1520 0.9696 4.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6116 -79.8613 -87.4892 -4.1851 2.2842 0.4020

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