GENERAL INFO
| Title: | Cartesian_coordinates_of_Complex_A-1_(solution_phase) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215351 |
| 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 |
|---|---|---|---|
| -0.8048 | 4.6385 | -10.1953 | 11.2297 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -796.5011 | -731.2572 | -711.0412 | 156.1252 | -73.6321 | 23.9663 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.7001 | 3.5768 | -9.3924 | 10.0748 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -795.7049 | -727.6777 | -707.9043 | 142.1112 | -65.0676 | 18.0231 |
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