GENERAL INFO
| Title: | /Gaussian_output_files/Me_radical_test_set/TS-DIAS D-TS-BCB-D1-fo-SP-sub |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499511 |
| 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: | -155.947388085 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -155.9473881 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0000 | 0.2159 | -0.8159 | 0.8439 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -23.8571 | -27.9746 | -23.8217 | -0.0000 | 0.0000 | -0.2785 |
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