GENERAL INFO
| Title: | c4h8 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3975 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C4H8 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -156.123694405 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -156.1236944 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0726 | 0.0843 | -0.4183 | 0.4328 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -26.6860 | -28.0906 | -27.1695 | -1.4697 | -0.7614 | -0.9498 |
Report data
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