GENERAL INFO
| Title: | D__m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100630 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C37H28BrOP2Pd |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4886.13444431 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4886.1344443 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.5418 | -16.4490 | 1.3127 | 16.5101 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -272.3901 | -323.8453 | -274.8067 | -2.8622 | -3.0118 | 16.2564 |
Report data
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