GENERAL INFO

Title: /Calculations IRC_TSCD_Forward
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480617
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: -467.503834659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3123 -1.0944 0.4116 1.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0640 -54.2831 -58.5297 -1.5791 2.7365 -3.8081

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