GENERAL INFO
| Title: | Cartesian_coordinates_of_Complex_C_(solution_phase) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215352 |
| 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 |
|---|---|---|---|
| 11.9072 | 15.2827 | -9.8215 | 21.7210 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -667.6499 | -708.0232 | -705.0072 | -99.0612 | 70.3120 | 9.2197 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.5407 | 12.4580 | -14.5036 | 21.8326 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -666.6459 | -696.1618 | -751.6172 | -97.2046 | 77.2257 | -2.1492 |
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