GENERAL INFO
| Title: | NO2_prot_amine |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200931 |
| Program: | Gaussian 09 AM64L-G09RevD.01 |
| Author: | Laconsay, Croix |
| 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 |
|---|---|---|---|
| -5.1834 | -6.1537 | 3.2432 | 8.6749 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -92.5264 | -77.9272 | -76.7202 | 7.7235 | -4.8787 | -4.8935 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.9998 | -6.0285 | 3.3538 | 8.5199 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -92.5157 | -78.0564 | -76.7912 | 7.4480 | -4.7548 | -4.6944 |
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