GENERAL INFO
| Title: | Cartesian_coordinates_of_Complex_I_(gas_phase) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215356 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | OH, Young-Ho |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.3016 | -11.0775 | 9.5520 | 15.2465 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -536.7545 | -530.1778 | -554.8401 | -7.7130 | 7.3366 | -20.2970 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.3129 | -11.1252 | 9.5645 | 15.2921 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -536.2816 | -529.5954 | -554.8100 | -7.6723 | 7.7886 | -20.3287 |
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