GENERAL INFO
| Title: | TS(G-H) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195354 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Laconsay, Croix |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.6439 | 0.8663 | -0.2394 | 8.6905 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -76.9223 | -111.4368 | -117.9287 | -2.7322 | -0.9189 | -0.2745 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.6439 | 0.8663 | -0.2394 | 8.6905 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -76.9223 | -111.4368 | -117.9287 | -2.7322 | -0.9189 | -0.2744 |
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