GENERAL INFO
| Title: | /noDisp/complexes sin-ncsircoph32 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15502 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 2 H 6 Ir 1 N 1 O 1 P 2 S 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: | -1395.17474792 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1395.1747479 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.6839 | -0.0010 | -0.0001 | 4.6839 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -119.7056 | -65.6402 | -89.2200 | -0.0118 | -0.0003 | 0.0000 |
Report data
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