GENERAL INFO
| Title: | /AB-DB Riminofenazines - TBI-166 0 Riminofenazines - TBI-166 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499934 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C32H30F3N5O3 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2036.46585283 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2036.4658528 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.9583 | 1.6081 | -1.0692 | 2.7503 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -250.9138 | -233.7010 | -239.5025 | 12.2008 | -1.2795 | 2.7817 |
Report data
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