GENERAL INFO
| Title: | E4_m06hf_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97729 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C18H23BrAuP |
| Calculation type: | Single point Structure |
| Method(s): | RM06HF - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3751.16439066 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3751.1643907 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.0705 | -4.2619 | -6.0732 | 7.7029 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -152.1988 | -168.1728 | -187.0252 | -1.2398 | -9.6922 | -17.2800 |
Report data
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