GENERAL INFO
| Title: | /EDA/IrH2PhAcIMesPPh3_eda PhAc_sp_nosolv |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451903 |
| 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: | -385.011842429 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -385.0118424 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.9489 | 2.3145 | 0.0013 | 3.0257 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -51.5598 | -50.1455 | -54.1659 | 6.2687 | 0.0022 | -0.0027 |
Report data
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