GENERAL INFO
| Title: | TS1c |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114505 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C28H18O2 |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1227.82090684 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1227.8209068 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.6071 | -0.0006 | 3.2422 | 3.2985 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -131.4657 | -174.2603 | -180.2488 | -0.0018 | 10.3970 | 0.0012 |
Report data
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