GENERAL INFO
| Title: | 7b_ACN |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199631 |
| 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 |
|---|---|---|---|
| 9.2030 | -1.4938 | -2.1150 | 9.5603 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -146.2668 | -139.7261 | -166.6061 | -12.9922 | -4.0160 | -4.1386 |
JOB |
Energies
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.8453 | -1.7479 | -2.2527 | 10.2498 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -143.4801 | -138.1592 | -168.0662 | -12.4516 | -6.6817 | -5.6185 |
Report data
This HTML file
