GENERAL INFO
| Title: | 8c_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199615 |
| 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 |
|---|---|---|---|
| -7.3335 | 0.3633 | -1.7485 | 7.5478 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -203.3512 | -178.1139 | -190.5565 | 0.7941 | 9.8417 | 6.1180 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.0943 | -2.3155 | -1.8930 | 7.6990 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -202.8693 | -177.4633 | -192.4694 | -2.1936 | 3.6352 | -6.0716 |
Report data
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