GENERAL INFO
| Title: | Cartesian_coordinates_of_Complex_III_(gas_phase) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215354 |
| 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 |
|---|---|---|---|
| 12.0778 | -5.5194 | 5.2997 | 14.2976 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -515.9584 | -573.1070 | -560.8388 | -10.1976 | 8.8618 | -3.5006 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.8160 | 2.0398 | -1.9005 | 5.5647 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -528.7621 | -555.7816 | -577.7682 | 6.7474 | -0.5424 | 13.4942 |
Report data
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