GENERAL INFO
| Title: | /noDisp/complexes sin-fenilometame4piram |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15093 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 11 H 19 O 1 Ta 1 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -562.826179211 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -562.8261792 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.5211 | -1.1256 | 0.0003 | 3.6966 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -90.8947 | -100.2963 | -108.6860 | 7.5212 | 0.0012 | -0.0002 |
Report data
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