GENERAL INFO
| Title: | E3_m06_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97720 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C9H14AuP |
| Calculation type: | Single point Structure |
| Method(s): | RM06 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -828.385291388 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -828.3852914 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.3155 | -0.0967 | -0.0096 | 7.3161 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -79.2145 | -88.5005 | -94.0086 | -5.3565 | -0.1655 | 1.4757 |
Report data
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