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As a corrosion inhibitor for mild steel in a molar hydrochloric acid medium, we investigated the potential of <i>Eucalyptus globulus</i> essential oil (<i>EuEO</i>). Through electrochemical impedance spectroscopy (EIS), potentiodynamic polarization curves, and theoretical methods, including DFT/B3LYP 6-31G (d, p) and Monte Carlo simulations, the interactions between the <i>EuEO</i> components and the steel surface were analyzed. D-Allose, Betulinaldehyde, and Uvaol were identified as the major active compounds in the GC-MS analysis. The experimental results showed that <i>EuEO</i> reached an inhibitory efficiency as high as 97% at a 1 g/L concentration. The findings suggest that <i>EuEO</i> operates as a mixed-type inhibitor, reducing both cathodic and anodic reactions, as well as building up a protective coating on the steel surface. Simulations also confirmed that <i>EuEO</i> molecules function as electron donors and acceptors, enhancing corrosion resistance.