GENERAL INFO
| Title: | /Gaussian_output_files/Me_radical_test_set/TS-DIAS C-TS-cyclobutane-fo-SP-sub |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499508 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C4H8 |
| 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: | -157.175517884 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -157.1755179 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2555 | -0.0166 | 0.0604 | 0.2631 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -28.4156 | -27.0936 | -25.4822 | -0.1849 | 0.2839 | 0.0399 |
Report data
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