GENERAL INFO
| Title: | 21b__m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100081 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C12H26O5Sn |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -852.044516231 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -852.0445162 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1744 | 0.1738 | -0.4950 | 0.5528 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -117.8051 | -115.3678 | -125.2491 | 0.5468 | -1.2014 | -3.1230 |
Report data
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