GENERAL INFO
| Title: | E4_wb97xd_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97731 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C18H23BrAuP |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3751.21356321 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3751.2135632 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.7426 | -4.1190 | -5.5965 | 7.4705 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -155.0150 | -169.4257 | -184.6911 | -0.2832 | -7.5956 | -16.7201 |
Report data
This HTML file
