GENERAL INFO
| Title: | /Au_Cp Enyne-isom-prod |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27327 |
| 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 |
|---|---|---|---|
| 1.4521 | -9.1061 | 5.0240 | 10.5009 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -202.0353 | -265.4835 | -251.2896 | 51.0102 | -9.4566 | 22.2469 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.4725 | -12.2824 | 2.0302 | 12.9243 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -192.5192 | -255.5161 | -252.8741 | 61.1867 | 0.3587 | 29.3740 |
Report data
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