GENERAL INFO
| Title: | 6b_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199661 |
| Program: | Gaussian 09 AM64L-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 |
|---|---|---|---|
| 3.4917 | 0.6278 | 1.6164 | 3.8986 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -178.1234 | -156.4288 | -176.3910 | -3.9409 | -0.2615 | -0.3235 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.7707 | 1.5518 | 1.3183 | 3.4384 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -184.0179 | -158.0199 | -171.2035 | -8.3535 | 1.6344 | -0.5079 |
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