GENERAL INFO
| Title: | /noDisp/complexes sin-pcl3mno3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15167 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | Cl 3 Mn 1 O 3 P 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: | -2051.62171045 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2051.6217105 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.8098 | -0.0003 | 0.0006 | 2.8098 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -65.0172 | -71.3305 | -71.3306 | -0.0013 | 0.0021 | -0.0006 |
Report data
This HTML file
