GENERAL INFO
| Title: | /AB-DB Bicyclomycins - Bicozamycin 0 Bicyclomycins - Bicozamycin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500519 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C12H18N2O7 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1104.18621184 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1104.1862118 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0599 | -4.7511 | -2.4604 | 5.3507 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -119.4173 | -114.0932 | -130.1261 | -5.2478 | 2.4898 | 3.4487 |
Report data
This HTML file
