GENERAL INFO
| Title: | II-1a-DM |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108072 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C11H21MgNO |
| Calculation type: | Single point Structure |
| Method(s): | nosymm |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -761.735919440 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -761.7359194 | Eh |
Spin
S^2
S**2 before annihilation = 0.7506Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.9504 | -2.2121 | -3.1595 | 4.3220 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -76.0191 | -60.7074 | -83.0565 | 0.6860 | -1.7215 | 9.6490 |
Report data
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