GENERAL INFO
| Title: | int3_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114306 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C31H45NO3P2Pd |
| Calculation type: | Single point Structure |
| Method(s): | UM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2298.90272524 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2298.9027252 | Eh |
Spin
S^2
S**2 before annihilation = 0.7554Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.9984 | -2.7620 | 1.8600 | 9.5948 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -195.9487 | -216.0042 | -229.4005 | -11.1236 | 1.1183 | 4.0241 |
Report data
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