GENERAL INFO
| Title: | /EDA/IrH2PhAc2IMesPPh3 IrH2PhAc2IMesPPh3_PhAc2-frag_sp_nosolv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451912 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C16H16O2 |
| Calculation type: | Single point Structure |
| Method(s): | RM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -770.015743943 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -770.0157439 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.2065 | 1.8736 | 0.9532 | 2.4238 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -81.9612 | -105.8534 | -82.9552 | -0.3873 | -4.4338 | 5.5308 |
Report data
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