GENERAL INFO

Title: TSS_FtoG_IRC_forward
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215511
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: -587.504561244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1718 -3.8359 0.6149 5.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6198 -75.8827 -89.1788 -6.5222 0.6153 -1.7002

Report data Creative Commons License
This HTML file Creative Commons License