GENERAL INFO
| Title: | H_prot_ket |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200926 |
| Program: | Gaussian 09 AM64L-G09RevD.01 |
| Author: | Laconsay, Croix |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.2150 | 3.0407 | -0.8144 | 3.8491 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -57.7669 | -60.2580 | -75.9423 | -4.1038 | -2.1121 | 3.1475 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.2139 | 3.1427 | -0.5582 | 3.8845 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -57.1502 | -60.5870 | -75.9199 | -3.8454 | -2.7135 | 3.4525 |
Report data
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