GENERAL INFO
| Title: | TS(B-C) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195361 |
| 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 |
|---|---|---|---|
| -10.4483 | -1.1011 | 1.9794 | 10.6910 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -68.9487 | -113.6221 | -115.0317 | 5.2658 | -7.7048 | -0.5654 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -10.4483 | -1.1011 | 1.9794 | 10.6910 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -68.9487 | -113.6221 | -115.0317 | 5.2658 | -7.7048 | -0.5654 |
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