GENERAL INFO
| Title: | 9b_CH2_ACN_ACN |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199581 |
| 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 |
|---|---|---|---|
| -8.1634 | 2.3161 | -0.3786 | 8.4940 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -137.0772 | -202.1893 | -190.8844 | 3.0965 | -7.2208 | 3.1543 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.0430 | 2.8482 | -0.0065 | 8.5324 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -137.9728 | -201.0451 | -191.2154 | -0.1554 | -9.9007 | 4.2207 |
Report data
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