GENERAL INFO
| Title: | TSre_m062x_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97759 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C18H23BrAuP |
| Calculation type: | Single point Structure |
| Method(s): | RM062X - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3750.86067354 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3750.8606735 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.8448 | 0.0002 | -8.4237 | 8.4659 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -144.8392 | -153.4230 | -205.0363 | -5.8241 | -18.9130 | -8.6977 |
Report data
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