GENERAL INFO
| Title: | Trux-Fpy |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/19240 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Ortuño, Manuel |
| Formula: | C48H36F3N3 |
| Calculation type: | Single point Structure |
| Method(s): | RPBEPBE - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2311.90384066 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2311.9038407 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0030 | -0.0001 | -2.4498 | 2.4498 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -338.3018 | -337.8913 | -310.4094 | -0.0201 | 0.0466 | -0.2210 |
Report data
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