GENERAL INFO
| Title: | /noDisp/complexes sin-ch3-pdph3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15726 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 H 6 P 1 Pd 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: | -511.028368302 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -511.0283683 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.9202 | -1.3606 | 2.4678 | 4.0582 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -59.3790 | -53.2858 | -57.1525 | 3.6243 | -6.5755 | 3.0634 |
Report data
This HTML file
