GENERAL INFO
| Title: | TS2_major_B3D3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100700 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C46H55CoO7P2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4379.16114175 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4379.1611418 | Eh |
Spin
S^2
S**2 before annihilation = 2.0306Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.8726 | 0.7306 | 0.3112 | 4.9368 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -329.1827 | -332.9724 | -346.2670 | -1.5204 | 2.5910 | -2.7938 |
Report data
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