GENERAL INFO
| Title: | i88 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193017 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Galvao, Tiago |
| 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 |
|---|---|---|---|
| -2.1847 | -0.0983 | -0.1915 | 2.1953 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -125.9898 | -125.5589 | -125.6673 | -0.7089 | -0.8055 | -0.2409 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.5799 | 0.0103 | 0.0610 | 0.5832 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -125.8290 | -125.3813 | -125.3719 | -0.0102 | 0.0375 | 0.0123 |
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