=============================================================================== | Chemical Shielding and Electric Field Gradient Tensors | |-----------------------------------------------------------------------------| | Nucleus Shielding tensor EFG Tensor | | Species Ion Iso(ppm) Aniso(ppm) Asym Cq(MHz) Eta | | H 1 24.01 20.27 0.11 2.089E-01 0.06 | | H 2 26.83 8.53 0.41 1.814E-01 0.06 | | H 3 30.04 7.28 0.09 2.057E-01 0.03 | | H 4 20.26 26.39 0.17 1.671E-01 0.02 | | H 5 29.41 7.65 0.20 2.024E-01 0.02 | | H 6 22.73 22.33 0.12 1.990E-01 0.03 | | H 7 29.71 6.17 0.22 2.058E-01 0.03 | | H 8 24.01 20.27 0.11 2.089E-01 0.06 | | H 9 26.83 8.53 0.41 1.814E-01 0.06 | | H 10 30.04 7.28 0.09 2.057E-01 0.03 | | H 11 20.26 26.39 0.17 1.671E-01 0.02 | | H 12 29.41 7.65 0.20 2.024E-01 0.02 | | H 13 22.73 22.33 0.12 1.990E-01 0.03 | | H 14 29.71 6.17 0.22 2.058E-01 0.03 | | H 15 24.01 20.27 0.11 2.089E-01 0.06 | | H 16 26.83 8.53 0.41 1.814E-01 0.06 | | H 17 30.04 7.28 0.09 2.057E-01 0.03 | | H 18 20.26 26.39 0.17 1.671E-01 0.02 | | H 19 29.41 7.65 0.20 2.024E-01 0.02 | | H 20 22.73 22.33 0.12 1.990E-01 0.03 | | H 21 29.71 6.17 0.22 2.058E-01 0.03 | | H 22 24.01 20.27 0.11 2.089E-01 0.06 | | H 23 26.83 8.53 0.41 1.814E-01 0.06 | | H 24 30.04 7.28 0.09 2.057E-01 0.03 | | H 25 20.26 26.39 0.17 1.671E-01 0.02 | | H 26 29.41 7.65 0.20 2.024E-01 0.02 | | H 27 22.73 22.33 0.12 1.990E-01 0.03 | | H 28 29.71 6.17 0.22 2.058E-01 0.03 | | C 1 -1.11 105.59 0.91 3.664E+00 0.14 | | C 2 124.57 34.55 0.50 2.947E+00 0.19 | | C 3 159.13 20.39 0.84 1.093E+00 0.10 | | C 4 -1.11 105.59 0.91 3.664E+00 0.14 | | C 5 124.57 34.55 0.50 2.947E+00 0.19 | | C 6 159.13 20.39 0.84 1.093E+00 0.10 | | C 7 -1.11 105.59 0.91 3.664E+00 0.14 | | C 8 124.57 34.55 0.50 2.947E+00 0.19 | | C 9 159.13 20.39 0.84 1.093E+00 0.10 | | C 10 -1.11 105.59 0.91 3.664E+00 0.14 | | C 11 124.57 34.55 0.50 2.947E+00 0.19 | | C 12 159.13 20.39 0.84 1.093E+00 0.10 | | N 1 194.21 -16.48 0.97 1.243E+00 0.28 | | N 2 194.21 -16.48 0.97 1.243E+00 0.28 | | N 3 194.21 -16.48 0.97 1.243E+00 0.28 | | N 4 194.21 -16.48 0.97 1.243E+00 0.28 | | O 1 48.29 352.85 0.51 7.125E+00 0.25 | | O 2 62.86 255.66 0.71 5.794E+00 0.64 | | O 3 48.29 352.85 0.51 7.125E+00 0.25 | | O 4 62.86 255.66 0.71 5.794E+00 0.64 | | O 5 48.29 352.85 0.51 7.125E+00 0.25 | | O 6 62.86 255.66 0.71 5.794E+00 0.64 | | O 7 48.29 352.85 0.51 7.125E+00 0.25 | | O 8 62.86 255.66 0.71 5.794E+00 0.64 |