GENERAL INFO

Title: /Calculations IRC_TSCD_Reverse
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480618
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: -467.480980418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0773 2.7279 -2.2372 4.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2769 -48.5049 -54.8860 -9.6686 6.1842 -7.2378

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