GENERAL INFO
| Title: | /Gaussian_output_files/Me_radical_test_set/Product-SP K-product-SP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499533 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C8H13 |
| Calculation type: | Single point Structure |
| Method(s): | uwb97xd |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -312.629093012 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -312.629093 | Eh |
Spin
S^2
S**2 before annihilation = 0.7540Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.6860 | -0.0000 | -0.4657 | 0.8291 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -53.4583 | -50.1060 | -51.2061 | -0.0001 | -1.7722 | -0.0001 |
Report data
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