GENERAL INFO
| Title: | /EDA/IrH2PhAcIMesPPh3_eda IrH2PhAcIMesPPh3_PhAc-frag_sp_nosolv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451905 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C8H8O |
| Calculation type: | Single point Structure |
| Method(s): | RM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -385.007393014 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -385.007393 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.2819 | -0.1022 | -0.1843 | 3.2887 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -38.9953 | -53.4766 | -43.9755 | 0.2453 | 5.2269 | -0.4451 |
Report data
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