GENERAL INFO
| Title: | 8a_9a_TSS_CH2_ACN_ACN |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199595 |
| Program: | Gaussian 09 AM64L-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 |
|---|---|---|---|
| 1.9367 | -2.4888 | -0.2749 | 3.1655 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -121.6024 | -169.9225 | -187.4082 | 4.2907 | 6.9381 | 5.8025 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.9366 | -2.4888 | -0.2749 | 3.1655 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -121.6023 | -169.9225 | -187.4081 | 4.2907 | 6.9381 | 5.8025 |
Report data
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