Version2.5 2022-07-28T21:03:18Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 22-Jul-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: C=C1CCCC2C3CC3C3NC123 RHF 6-31G(d) (6D,7F) C=C1CCCC2C3CC3C3NC123 C1[X(C11H15N)] 75 C1 210 C=C1CCCC2C3CC3C3NC123 C=C1CCCC2C31NC3C1C2C1 C=C1CCCC2C3CC3C4NC124 InChIKey=UIASTIKVQFLJLZ-UHFFFAOYSA-N InChI=1S/C11H15N/c1-6-3-2-4-9-7-5-8(7)10-11(6,9)12-10/h7-10,12H,1-5H2 InChI=1/C11H15N/c1-6-3-2-4-9-7-5-8(7)10-11(6,9)12-10/h7-10,12H,1-5H2 C=C1CCCC2C3CC3C3NC123 C01[X(C11H15N1)] 75 C1 210 C=C1CCCC2C3CC3C3NC123 C[C@@H]1CCC[C@@H]2[C@@]31N[C@H]3[C@H]1[C@@H]2C1 C[C@@H]1CCC[C@H]2[C@H]3C[C@H]3[C@@H]4N[C@]124 InChIKey=NGHFOYPLRCQBAD-QFLRJNDWSA-N InChI=1S/C11H17N/c1-6-3-2-4-9-7-5-8(7)10-11(6,9)12-10/h6-10,12H,2-5H2,1H3/t6-,7+,8-,9+,10+,11-/m1/s1 InChI=1/C11H17N/c1-6-3-2-4-9-7-5-8(7)10-11(6,9)12-10/h6-10,12H,2-5H2,1H3/t6-,7+,8-,9+,10+,11-/m1/s1 4.793777091771D+02 -2.584412716894D+03 733.5119046108 -479.6486947 1-A 1799.7203 44 166 210 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2.2532 2.6419 2.7782 1.7428 1.7603 1.9772 1.8233 11.3464 6.3548 6.4591 6.3939 6.4760 6.7860 6.8326 6.8465 6.8104 7.1100 6.9922 7.1899 7.2297 7.5479 7.7329 8.9059 0.1694 0.1478 1.0177 0.4620 0.6860 1.7286 1.5087 0.0314 1.8296 1.0012 4.5014 3.1549 2.0312 3.8075 5.5569 4.8921 2.0209 12.5977 13.8083 2.3810 19.2111 14.2909 2.3214 23.4134 4.7452 7.8805 36.9185 10.0169 9.3320 1.4587 6.3254 1.6666 21.8438 5.9778 3.7852 0.2162 1.4190 0.8308 4.5864 8.0494 6.0730 1.4601 16.9363 7.3156 8.9748 2.0000 12.5462 1.9799 2.6176 1.6725 1.7498 5.7734 1.6177 10.8843 1.5288 6.2406 1.8308 3.1050 5.0952 8.3246 29.3680 28.4824 32.5501 41.4354 63.8629 58.8997 56.1070 23.6333 15.6883 23.1950 39.0227 21.1455 26.5810 6.7918 1.5292 3.3805 0.3790 2.4729 0.3750 0.8296 2.8273 0.9144 2.5309 3.2608 1.6133 3.0598 3.4654 11.3881 5.8949 3.5887 6.3136 4.5145 7.7771 5.1809 5.8001 1.3529 2.5640 1.9585 5.0201 7.0137 7.7459 1.1165 5.4973 6.0154 8.3764 0.8638 3.0378 7.6925 6.0262 0.6910 7.5363 0.6272 1.2044 4.8184 4.1274 6.7397 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