B3LYP/6-311++G(d,p) NBO7. Dipoles (Debyes): C-C, 0.89; C-H .axial, 1.76; C-H equatorial, 1.81. Orbital surface at 0.08 e/bohr3 . Density surface at 0.025 e/bohr3 . ESP colors: red = -0.045 e/bohr; blue = 0.075 e/bohr. 1 bohr = 0.529 Ǻ. Overall dipole moment = 0.0. |