GENERAL INFO
| Title: | 6b_none_ACN |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199655 |
| 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 |
|---|---|---|---|
| -7.2129 | -1.3614 | 0.0095 | 7.3403 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -145.8545 | -175.7871 | -193.0713 | 7.8520 | 4.9593 | -1.7456 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.1547 | -2.7948 | -0.0482 | 6.7598 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -151.2742 | -176.0632 | -192.0367 | 10.5712 | 6.8069 | 1.4721 |
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