GENERAL INFO
| Title: | D |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195362 |
| Program: | Gaussian 09 ES64L-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 |
|---|---|---|---|
| -12.3590 | 0.8224 | -0.8307 | 12.4142 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -58.6760 | -112.3420 | -118.5494 | -2.4940 | 4.2947 | -1.8050 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -12.3794 | 0.8724 | -0.8357 | 12.4382 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -58.5533 | -112.2232 | -118.6051 | -2.6756 | 4.3247 | -1.7806 |
Report data
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