GENERAL INFO
| Title: | /AB-DB Phosphonics - Fosfomycin -1 Phosphonics - Fosfomycin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500009 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C3H6O4P |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -760.271344491 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -760.2713445 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.5489 | 2.5555 | -0.0534 | 5.2178 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -66.5048 | -62.9956 | -61.6884 | 6.5042 | -7.1594 | -0.0044 |
Report data
This HTML file
