GENERAL INFO
| Title: | 10_et_up_high_opt_d3bj |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195366 |
| 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 |
|---|---|---|---|
| -0.0599 | -0.0750 | -0.0304 | 0.1007 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -128.7040 | -126.4926 | -130.6857 | -0.9962 | -0.9786 | 0.2149 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0581 | -0.0647 | -0.0166 | 0.0885 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -128.6423 | -126.5478 | -130.8300 | -1.0219 | -0.8594 | 0.2019 |
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