GENERAL INFO
| Title: | III-1f |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108060 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C15H21MgNO |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -914.276304655 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -914.2763047 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.1871 | 10.3661 | 3.5614 | 11.1769 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -110.6260 | -131.2154 | -120.7267 | 9.4032 | 1.8109 | -14.3257 |
Report data
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