GENERAL INFO
| Title: | Int3_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100068 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Li, Yingzi |
| Formula: | C45H42F13O2PPd |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3656.91114461 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3656.9111446 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.1732 | -0.2823 | -11.1304 | 11.1956 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -383.8465 | -395.4619 | -369.0641 | -7.2627 | -18.5036 | -3.8946 |
Report data
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