GENERAL INFO
| Title: | TS1_major_B3D3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100698 |
| 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: | -4379.15823179 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4379.1582318 | Eh |
Spin
S^2
S**2 before annihilation = 2.0310Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.4755 | 2.0816 | 0.0135 | 5.8579 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -335.0555 | -331.3616 | -345.4605 | -8.4068 | 3.3791 | -2.9321 |
Report data
This HTML file
