Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
| Molecular Energy (a.u.) (eV) | Compound (I) |
|---|---|
| Total Energy, TE (eV) | −50964 |
| EHOMO (eV) | −5.2696 |
| ELUMO (eV) | −0.9347 |
| Gap, ΔE (eV) | 4.3346 |
| Dipole moment, μ (Debye) | 5.6841 |
| Ionization potential, I (eV) | 5.2696 |
| Electron affinity, A | 0.9347 |
| Electronegativity, χ | 3.1019 |
| Hardness, η | 2.1673 |
| Electrophilicity index, ω | 2.2198 |
| Softness, σ | 0.4614 |
| Fraction of electron transferred, ΔN | 0.8993 |
