GENERAL INFO
| Title: | /Gaussian_output_files/test_set_A-L/SP D-SP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499615 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C4H6 |
| Calculation type: | Single point Structure |
| Method(s): | uwb97xd |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -155.955922726 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -155.9559227 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0000 | -0.0011 | -0.7059 | 0.7059 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -24.1637 | -26.6272 | -24.0357 | 0.0017 | 0.0008 | -0.0048 |
Report data
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