This work presents a comprehensive computational study aimed at exploring the inhibitory potential of Geranium essential oil against corrosion. Utilizing Density Functional Theory (DFT) calculations, Monte Carlo simulations, and Petra/Osiris/Molinspiration (POM) analysis, we investigated the molecular interactions underlying the corrosion inhibition properties of Geranium oil. Our computational analyses identified key compounds within Geranium oil, characterized by high alcohol content, oxygenation, esterification, and terpene composition. These compounds exhibited diverse electron-donating and accepting capabilities, stability profiles, and reactivity patterns, highlighting their potential as effective corrosion inhibitors. The results of the Monte Carlo simulation reveal a significant variation in the adsorption of Geranium oil molecules depending on the phase. The adsorption of all the molecules studied is favored in the aqueous phase. Which means that these molecules tend to adhere to surfaces, likely a solid surface like Iron (110), more effectively when they are in an aqueous environment rather than in the gas phase. Using the Petra/Osiris/Molinspiration (POM) analysis, we calculated different properties of all molecules, namely the miLogP which indicates the molecules' lipophilicity, and can influence their affinity for hydrophobic regions on a metal surface.