GENERAL INFO
| Title: | /noDisp/complexes sin-ch3-ptf5singlete |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15725 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 H 3 F 5 Pt 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: | -658.589627335 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -658.5896273 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.1051 | -0.0142 | -0.1432 | 4.1076 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -80.1236 | -80.8752 | -80.8442 | -0.0194 | -0.0993 | -0.0025 |
Report data
This HTML file
