GENERAL INFO
| Title: | /EDA/IrH2PhPyIMesPPh3_rot IrH2PhPyIMesPPh3_rotTS_PhPy-frag_sp_nosolv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451924 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C11H9N |
| Calculation type: | Single point Structure |
| Method(s): | RM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -479.470262889 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -479.4702629 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.6021 | -0.0298 | -1.8984 | 1.9918 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -61.6985 | -66.6558 | -56.5451 | -0.4202 | 1.4488 | 1.2776 |
Report data
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