GENERAL INFO
| Title: | /noDisp/complexes sin-hircoph32 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15571 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 H 7 Ir 1 O 1 P 2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -904.690802265 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -904.6908023 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0009 | -1.6284 | 0.0006 | 1.6284 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -48.9156 | -73.0367 | -66.7078 | 0.0136 | 0.0000 | -0.0006 |
Report data
This HTML file
