GENERAL INFO
| Title: | i10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/192946 |
| 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 |
|---|---|---|---|
| -0.6776 | -5.0411 | 3.7281 | 6.3064 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -217.0177 | -279.1581 | -227.0231 | 51.7883 | -39.4211 | 14.9097 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.4494 | -6.4792 | 1.5545 | 7.0990 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -195.0598 | -271.4537 | -237.5613 | 68.4004 | -55.8263 | 17.2384 |
Report data
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