GENERAL INFO
| Title: | /organics/PhPOOMe2 PhPOOMe2_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478164 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Nelson, David |
| Formula: | C8H11O3P |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -878.625033666 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -878.6250337 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1456 | 0.2758 | -2.4281 | 2.6989 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -65.9394 | -73.6527 | -79.3626 | -2.6719 | -4.4819 | -0.6705 |
Report data
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