GENERAL INFO
| Title: | SP_OAc |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319743 |
| Program: | Gaussian 16 EM64L-G16RevC.01 |
| Author: | Alves, Erick |
| Formula: | C2H3O2 |
| Calculation type: | Single point Structure |
| Method(s): | RM06L |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -228.672690693 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -228.6726907 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.4137 | -0.0079 | 0.0558 | 4.4141 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -30.7664 | -34.8607 | -24.7571 | 0.0086 | -0.1574 | -0.0005 |
Report data
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