GENERAL INFO
| Title: | SP_HOAc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319744 |
| Program: | Gaussian 16 EM64L-G16RevC.01 |
| Author: | Alves, Erick |
| Formula: | C2H4O2 |
| Calculation type: | Single point Structure |
| Method(s): | RM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -229.159281885 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -229.1592819 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.7683 | -2.0279 | 0.0007 | 2.1686 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -18.2783 | -28.4390 | -22.7325 | 2.5763 | -0.0001 | 0.0003 |
Report data
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