GENERAL INFO
| Title: | TS1_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100635 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C52H48NO11P2Pd |
| Calculation type: | Single point Structure |
| Method(s): | UM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3702.24271536 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3702.2427154 | Eh |
Spin
S^2
S**2 before annihilation = 0.7547Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1663 | 1.4610 | 5.5636 | 5.8693 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -378.6841 | -370.4461 | -420.0441 | -7.2628 | -9.4686 | -19.4236 |
Report data
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