GENERAL INFO
| Title: | 37__cf3_metriazole_prod |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/477835 |
| Program: | Gaussian 09 AM64L-G09RevD.01 |
| Author: | Penas, Francesc: Zoubritzky, Lionel |
| Formula: | C5H6BF6N3 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | WB97XD |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -982.325352899 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -982.3253529 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.3728 | 7.7534 | -4.9921 | 12.4555 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -97.8079 | -119.2718 | -98.7557 | -25.5793 | 20.3077 | 11.1375 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -982.325361212 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.3806 | 7.7405 | -5.0045 | 12.4577 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -97.7028 | -119.2130 | -98.9155 | -25.7575 | 20.1175 | 11.0923 |
Report data
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