GENERAL INFO

Title: /Calculations IRC_TSAB_Forward_Reverse
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480609
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C10H19O
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
SCF Done: -467.465502047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5936 -1.8794 4.2870 6.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8647 -58.0050 -51.3052 -6.6850 8.9425 -0.5812

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