GENERAL INFO
| Title: | E4_bp86_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97726 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C18H23BrAuP |
| Calculation type: | Single point Structure |
| Method(s): | RBP86 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3751.82640617 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3751.8264062 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.6352 | -3.9704 | -5.2346 | 7.0788 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -155.8077 | -170.0732 | -183.7398 | -0.1725 | -6.9411 | -15.6080 |
Report data
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