GENERAL INFO
| Title: | /Au_Cp TS-enyne-isom |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27318 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Armengol i Relats, Helena |
| 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 |
|---|---|---|---|
| 2.2195 | -8.6157 | 5.3061 | 10.3591 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -204.2559 | -266.9260 | -251.1571 | 48.5103 | -10.4210 | 21.7778 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.2195 | -8.6157 | 5.3061 | 10.3591 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -204.2560 | -266.9260 | -251.1570 | 48.5104 | -10.4210 | 21.7778 |
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