GENERAL INFO
| Title: | TS1_minor_B3D3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100699 |
| 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: | -4379.15561129 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4379.1556113 | Eh |
Spin
S^2
S**2 before annihilation = 2.0305Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.6929 | 4.8783 | 2.9413 | 6.7887 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -340.4787 | -339.2000 | -337.4570 | 9.0504 | 5.7410 | -2.2490 |
Report data
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