GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/AcOH AcOH_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23637
Program: Gaussian 09
Author: García, Cristina
Formula: C 2.0 H 4.0 O 2.0
Calculation type: Single point Structure
Method(s): RwB97XD

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies


Energy Value Units
HF -229.0957745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9516 -2.0530 -0.0017 2.2628

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3865 -29.3724 -23.1512 2.6528 0.0195 0.0028

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