GENERAL INFO
| Title: | 21a__m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100642 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C21H25NO10 |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1621.86792590 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1621.8679259 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.6159 | 4.2479 | 2.9668 | 10.0539 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -191.3172 | -177.8380 | -196.7678 | -2.8733 | -9.5110 | -13.6466 |
Report data
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