GENERAL INFO

Title: /Mechanisms/No_Al/Uncatalyzed/TS/Scan3 Scan3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7995
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 4 H 6 O 4
Calculation type: Single point Minimum
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

JOB |

Energies

Energy Value Units
SCF Done: -0.240490983932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1484 -1.3822 1.0152 3.5852

Quadrupole moment

XX YY ZZ XY XZ YZ

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