GENERAL INFO
| Title: | int2_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114305 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C31H45NO3P2Pd |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2299.08660731 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2299.0866073 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.4181 | -2.6019 | -5.9920 | 11.4619 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -224.1624 | -237.6397 | -262.4844 | -10.5852 | 17.0687 | -5.7012 |
Report data
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