GENERAL INFO
| Title: | 3_m06hf_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97697 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C9H14Sn |
| Calculation type: | Single point Structure |
| Method(s): | RM06HF - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -565.512998131 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -565.5129981 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1497 | -0.2509 | 0.1823 | 0.3443 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -77.8405 | -78.9338 | -82.4381 | -0.5276 | -4.3203 | -3.8880 |
Report data
This HTML file
