GENERAL INFO
| Title: | /AB-DB Tetracyclines - Methacycline 0 Tetracyclines - Methacycline 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499822 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C22H22N2O8 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1562.85594731 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1562.8559473 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.2229 | -6.8506 | -5.6388 | 8.9567 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -136.9225 | -175.0849 | -199.8806 | 20.2944 | 51.4347 | 3.1177 |
Report data
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