GENERAL INFO
| Title: | TSoa_m06l_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97754 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C18H23BrAuP |
| Calculation type: | Single point Structure |
| Method(s): | RM06L - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3751.16840991 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3751.1684099 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.4256 | 2.6569 | 6.2235 | 6.9155 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -117.9865 | -159.8115 | -195.3495 | 13.1700 | 3.1205 | -16.7500 |
Report data
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