GENERAL INFO
| Title: | 4_m06l_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97706 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C15H14 |
| Calculation type: | Single point Structure |
| Method(s): | RM06L - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -580.132325773 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -580.1323258 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1353 | 0.0276 | 0.1082 | 0.1754 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -87.3830 | -87.3407 | -81.3866 | -1.5413 | -0.2647 | 1.3456 |
Report data
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