GENERAL INFO
| Title: | 9b_CH3_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199561 |
| 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 |
|---|---|---|---|
| -0.2094 | -0.8731 | 1.1926 | 1.4928 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -193.0393 | -174.3172 | -183.9548 | 4.0006 | -6.9989 | 3.8580 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.7770 | -0.9109 | 0.3534 | 1.2484 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -192.2157 | -178.2428 | -183.5462 | -2.3359 | -11.5030 | -0.0693 |
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