GENERAL INFO
| Title: | Py_m062x |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100692 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Li, Yingzi |
| Formula: | C13H17NO4 |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -861.306295992 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -861.306296 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | -5.0212 | -0.0001 | 5.0212 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -110.0167 | -99.5724 | -104.9396 | 0.0000 | 0.0008 | 0.0001 |
Report data
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