GENERAL INFO
| Title: | Cartesian_coordinates_of_Complex_II_(gas_phase) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215355 |
| 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 |
|---|---|---|---|
| 3.5518 | 3.2392 | -4.6638 | 6.6977 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -506.6288 | -561.8156 | -594.7913 | 8.3237 | 5.8760 | 21.6425 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.6455 | 3.1881 | -4.6643 | 6.7238 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -506.2189 | -561.4077 | -594.6750 | 8.8225 | 5.6120 | 21.5723 |
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