GENERAL INFO
| Title: | /Calculations NBO_IntB |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/480648 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Potluri, Abhay |
| Formula: | C10H19O |
| Calculation type: | Single point Structure |
| Method(s): | RmPW1PW91 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -467.483665931 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -467.4836659 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.0763 | -1.4240 | -1.7517 | 3.0671 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -46.8019 | -58.2600 | -57.9959 | 1.6846 | 1.2255 | 3.3879 |
Report data
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