GENERAL INFO
| Title: | /GROUP_B/Singlet 10-1,2-Azaphosphinine |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4310 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Escayola, Silvia |
| Formula: | C4H4NP |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | CS | NOp | 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -550.872474469 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -550.8724745 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.8332 | 1.4208 | 0.0000 | 3.1695 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -41.9664 | -40.1146 | -44.2974 | -2.4692 | 0.0000 | 0.0000 |
Report data
This HTML file
