GENERAL INFO
| Title: | c59npc-donor-n-1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4066 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C85H90N8O2 |
| Calculation type: | Single point Structure |
| Method(s): | UCAM-B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3876.69152535 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3876.6915253 | Eh |
Spin
S^2
S**2 before annihilation = 0.8085Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.5777 | -2.8669 | -0.7508 | 3.0194 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -415.2333 | -435.9627 | -537.2274 | -6.0681 | -0.9354 | -4.9299 |
Report data
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