GENERAL INFO
| Title: | /Au_Cp 6a-Au-alkene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27319 |
| 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 |
|---|---|---|---|
| 10.1092 | -5.8317 | 1.9298 | 11.8291 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -254.1760 | -253.5223 | -245.6247 | 60.6461 | -5.7774 | 8.2132 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.1544 | -5.9193 | 2.2162 | 11.9609 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -253.9739 | -255.3176 | -244.3553 | 60.8862 | -6.8388 | 9.1094 |
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