GENERAL INFO
| Title: | /Gaussian_output_files/Me_radical_test_set/TS-DIAS H-TS-propellane-D1-fo-SP-sub |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499546 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C5H6 |
| 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: | -194.014424103 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -194.0144241 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0000 | -0.0000 | -0.0949 | 0.0949 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -27.4779 | -27.4779 | -36.5563 | -0.0000 | 0.0000 | -0.0000 |
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