GENERAL INFO
| Title: | 8b_DCM |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199551 |
| Program: | Gaussian 09 AM64L-G09RevD.01 |
| Author: | Laconsay, Croix |
| 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 |
|---|---|---|---|
| -8.4246 | -3.8149 | 3.1581 | 9.7724 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -176.5267 | -177.0284 | -166.2346 | 4.7062 | -16.4137 | 7.9024 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.5840 | -3.9006 | 3.0708 | 9.9162 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -175.5646 | -177.1118 | -167.1557 | 7.3065 | -16.9205 | 9.2876 |
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