GENERAL INFO
| Title: | III-1a-DM |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108075 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C11H21MgNO |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -761.844531771 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -761.8445318 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.6309 | 9.7287 | 5.1736 | 11.1388 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -90.3598 | -108.5735 | -109.8834 | 10.4550 | 5.8208 | -16.6015 |
Report data
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