GENERAL INFO
| Title: | /noDisp/complexes sin-ph3ircoph32 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15387 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 H 9 Ir 1 O 1 P 3 |
| 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: | -1247.03956057 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1247.0395606 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0024 | -4.3358 | 0.0069 | 4.3358 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -45.4239 | -60.7013 | -74.6952 | 0.0076 | 0.0000 | -0.0824 |
Report data
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