GENERAL INFO
| Title: | /PaperStructures/Solvation/b3lyp/vacuum Hemiaminal |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/23383 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Pérez-Soto, Raúl |
| Formula: | C11H17NO |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -559.611741404 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -559.6117414 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.4856 | 0.1980 | 0.6194 | 0.8116 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -79.4329 | -79.1405 | -78.6282 | -2.0687 | -0.5656 | 1.5157 |
Report data
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