GENERAL INFO
| Title: | Cartesian_coordinates_of_Complex_A-2_(solution_phase) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215350 |
| 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 |
|---|---|---|---|
| 4.6844 | 0.8228 | -9.9365 | 11.0161 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -646.5071 | -720.7491 | -713.0183 | 118.2933 | -49.3778 | 12.9196 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.1682 | -0.1615 | -9.8399 | 9.9103 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -703.2554 | -724.6783 | -722.7542 | 122.7246 | -73.5249 | 11.6637 |
Report data
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