GENERAL INFO
| Title: | /Au_Cp TSIXb-Xb |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27328 |
| 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 |
|---|---|---|---|
| -5.1672 | -13.6520 | -1.3289 | 14.6576 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -214.6242 | -305.9040 | -274.6029 | 1.1968 | -4.2256 | 8.9428 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.1673 | -13.6520 | -1.3289 | 14.6576 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -214.6242 | -305.9040 | -274.6029 | 1.1968 | -4.2257 | 8.9428 |
Report data
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