GENERAL INFO
| Title: | prot_pip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200903 |
| Program: | Gaussian 09 AM64L-G09RevD.01 |
| Author: | Laconsay, Croix |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.8646 | -0.0891 | -0.4304 | 3.8895 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -24.8997 | -29.7282 | -33.6317 | -0.1059 | -1.0357 | 0.0250 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.8716 | -0.0085 | -0.5330 | 3.9081 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -24.6456 | -29.7782 | -33.4856 | -0.0108 | -1.0730 | 0.0020 |
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