GENERAL INFO
| Title: | /noDisp/complexes sin-sime3ptf5singlete |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15004 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 3 H 9 F 5 Pt 1 Si 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1027.97950276 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1027.9795028 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.6971 | 0.1593 | -0.0708 | 7.6991 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -128.9547 | -111.0418 | -110.9715 | 0.1016 | -0.0623 | -0.0035 |
Report data
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