GENERAL INFO
| Title: | /Gaussian_output_files/Me_radical_test_set/TS-SP D-TS-SP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499565 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C5H9 |
| 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: | -195.782051572 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -195.7820516 | Eh |
Spin
S^2
S**2 before annihilation = 0.7775Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.5378 | 0.0000 | -0.7996 | 0.9636 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -36.8560 | -31.2701 | -31.5825 | -0.0000 | 1.3506 | 0.0000 |
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