GENERAL INFO
| Title: | /Au_Cp 6a |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27320 |
| 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 |
|---|---|---|---|
| 5.8614 | -2.7958 | -0.1279 | 6.4953 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -148.5370 | -116.3570 | -105.4338 | 1.7269 | 6.8069 | -2.6063 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.2240 | -2.8414 | -0.0205 | 7.7628 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -154.2560 | -111.4178 | -109.0437 | 1.4123 | 4.7644 | 0.6854 |
Report data
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