GENERAL INFO
| Title: | /bis_PH2 bis_PH2_C2_PPrigidscan_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451938 |
| Program: | Gaussian 03 AM64L-G03RevD.02 |
| Author: | Pye, Cory |
| Formula: | H4P2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -685.015244733 | Eh |
| Energy | Value | Units |
|---|
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 0.8902Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | 0.0000 | 1.3749 | 1.3749 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -28.3333 | -31.7735 | -29.6359 | -1.8947 | 0.0000 | 0.0000 |
Report data
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