GENERAL INFO
| Title: | TS1_m062x |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100693 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Li, Yingzi |
| Formula: | C20H27IO4 |
| Calculation type: | Single point Structure |
| Method(s): | UM062X |
MOLECULAR INFO
| Charge / Multiplicity: | -1 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1376.98768167 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1376.9876817 | Eh |
Spin
S^2
S**2 before annihilation = 0.7561Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 22.4254 | -1.4214 | 0.4979 | 22.4759 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -205.0816 | -182.0288 | -177.3697 | 10.7142 | 11.6297 | -3.9189 |
Report data
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