GENERAL INFO
| Title: | c59npc-donor-n |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4067 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C85H90N8O2 |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3876.90260098 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3876.902601 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.9276 | -0.4135 | -0.8406 | 1.3183 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -528.5685 | -535.1430 | -559.1932 | -5.7313 | -1.7074 | 3.4013 |
Report data
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