GENERAL INFO
| Title: | I-1f |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108056 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C15H21MgNO |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -914.033163957 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -914.033164 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 17.5227 | -7.7139 | -5.7135 | 19.9799 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -42.1564 | -58.0629 | -85.0067 | -31.0591 | -13.0437 | 11.4493 |
Report data
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