GENERAL INFO
| Title: | Cartesian_coordinates_of_Complex_A_(solution_phase) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215353 |
| 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 |
|---|---|---|---|
| 10.2889 | -0.7403 | -17.4559 | 20.2760 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -643.9351 | -695.5926 | -706.6119 | 102.8914 | -58.0811 | 45.6938 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.8509 | -3.1831 | -16.1400 | 18.2282 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -677.1071 | -673.8337 | -719.1295 | 93.1024 | -61.1648 | 34.6540 |
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