GENERAL INFO

Title: /Mechanisms/No_Al/Water_Catalyzed/Ensemble_Wat/Scan Scan
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8002
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 4 H 8 O 5
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

JOB |

Energies

Energy Value Units
SCF Done: -0.308243371391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0170 -0.0684 2.4260 3.1557

Quadrupole moment

XX YY ZZ XY XZ YZ

Report data Creative Commons License
This HTML file Creative Commons License