GENERAL INFO
| Title: | E3_bmk_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97717 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C9H14AuP |
| Calculation type: | Single point Structure |
| Method(s): | RBMK - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -827.725657417 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -827.7256574 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.2983 | -0.0970 | -0.0105 | 7.2990 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -78.6372 | -88.2714 | -94.5102 | -5.3291 | -0.1846 | 1.6691 |
Report data
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