GENERAL INFO
| Title: | ts4_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100077 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C57H68BrF13O7PPdAgSn |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -7230.02216667 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -7230.0221667 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.8193 | 4.8776 | -7.0949 | 9.0597 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -554.9210 | -532.7492 | -520.8922 | 8.5785 | -7.6988 | 7.9256 |
Report data
This HTML file
