GENERAL INFO
| Title: | /noDisp/complexes sin-nhcptf5singlete |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15448 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 3 H 4 F 5 N 2 Pt 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -844.972360199 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -844.9723602 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 12.7202 | 0.0020 | -0.0008 | 12.7202 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -82.5245 | -84.8138 | -99.0096 | 0.0067 | -0.0013 | 0.0027 |
Report data
This HTML file
