GENERAL INFO
| Title: | /ACET/SPE PPH3 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1028 |
| Program: | Gaussian 09 AM64L-G09RevD.01 |
| Author: | Artigas, Albert |
| Formula: | C 18 H 15 P 1 |
| Calculation type: | Single point Structure |
| Method(s): | RM06L - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1036.42274416 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1036.4227442 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0022 | 0.0150 | 1.3953 | 1.3954 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -109.4633 | -109.4381 | -116.5901 | -0.0393 | -0.0082 | -0.0268 |
Report data
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