GENERAL INFO
| Title: | i3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/192953 |
| 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 |
|---|---|---|---|
| -0.4664 | 4.4722 | 3.0685 | 5.4437 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -364.2684 | -241.4923 | -259.3861 | -18.6577 | -8.3170 | -27.9502 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.7073 | 1.8298 | 5.6832 | 6.0123 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -360.2999 | -240.7019 | -258.1152 | -16.6299 | -1.1294 | -18.3068 |
Report data
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