GENERAL INFO
| Title: | 9a_CH2_ACN_ACN |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199584 |
| 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 |
|---|---|---|---|
| -1.2026 | -7.3404 | 4.6439 | 8.7689 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -114.4706 | -165.3064 | -184.1660 | 20.6349 | -9.9712 | -4.3908 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.0107 | -0.8557 | -1.5678 | 8.2074 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -126.5435 | -178.6966 | -188.3063 | -9.0519 | -8.8977 | -8.8057 |
Report data
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