GENERAL INFO
| Title: | /noDisp/complexes sin-sime3ircoph32 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15012 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 4 H 15 Ir 1 O 1 P 2 Si 1 |
| 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: | -1313.36864963 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1313.3686496 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2969 | 0.0553 | -0.1486 | 0.3366 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -112.1520 | -84.8774 | -102.0958 | 0.3183 | -0.1160 | 0.0488 |
Report data
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