GENERAL INFO
| Title: | i26 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/192960 |
| 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 |
|---|---|---|---|
| -0.5755 | -3.4516 | -0.6623 | 3.5614 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -83.0310 | -106.6407 | -87.4660 | -8.3215 | -5.9367 | 1.9527 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.3235 | -2.3996 | -1.0826 | 3.5113 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -90.2502 | -91.4013 | -97.1644 | -8.4766 | -13.7654 | -4.1393 |
Report data
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