GENERAL INFO

Title: /Calculations IRC_TSBC_Forward_Reverse
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480613
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -467.483670005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0333 -3.0293 0.6419 3.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6686 -49.0577 -61.2912 -4.0126 0.7695 -1.7201

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