GENERAL INFO
| Title: | II_-_m062x |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100688 |
| 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: | -1377.00349276 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1377.0034928 | Eh |
Spin
S^2
S**2 before annihilation = 0.7615Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.0633 | 3.7729 | -1.7020 | 4.6248 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -214.7236 | -172.4979 | -184.8460 | 5.3770 | 4.4877 | -2.6154 |
Report data
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