GENERAL INFO
| Title: | 3_m062x_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97695 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C9H14Sn |
| Calculation type: | Single point Structure |
| Method(s): | RM062X - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -565.578313706 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -565.5783137 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1147 | -0.1905 | 0.1412 | 0.2634 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -79.1123 | -79.8327 | -82.8163 | -0.3669 | -3.5874 | -3.3000 |
Report data
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