Gaussian 16 24-Mar-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 42 42 69 69 630 (5D, 7F) 6-311+G(2d,p) 120 C1[X(C15H24O3)] RmPW1PW91 6-311+G(2d,p) SP # nmr=giao mpw1pw91 6-311+g(2d,p) scrf=(iefpcm,solvent=methanol) 228.1587 0 1 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g16 Output=conformer1.log mem=8GB nprocshared=4 # nmr=giao mpw1pw91 6-311+g(2d,p) scrf=(iefpcm,solvent=methanol) 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,72=3,74=-7/1,2,3,8 4//1 5/5=2,38=5,53=3/2 8/6=1,10=90,11=11/1 10/13=100,45=16/2 6/7=2,8=2,9=2,10=2,28=1/1 99/9=1/99 Title 666 A 630 A 948 666 1559.4693255410 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1587 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1.72279 1.72902 1.74415 1.74956 1.75867 1.76795 1.77597 1.78906 1.80165 1.81332 1.82323 1.83100 1.83515 1.84242 1.86717 1.88058 1.89932 1.90562 1.92141 1.93755 1.93937 1.94653 1.95868 1.97660 1.98005 2.00423 2.02164 2.03453 2.03557 2.05513 2.06797 2.07816 2.09448 2.11185 2.13266 2.14811 2.15889 2.17170 2.18209 2.18701 2.19777 2.22021 2.22242 2.24546 2.24662 2.26167 2.27132 2.28929 2.29481 2.30640 2.31401 2.32094 2.33391 2.33813 2.34754 2.35310 2.36227 2.37362 2.38070 2.39642 2.39897 2.41215 2.42271 2.42691 2.43160 2.44321 2.45051 2.45776 2.46239 2.46992 2.48150 2.49509 2.49840 2.51182 2.51771 2.51979 2.54635 2.55685 2.56324 2.59489 2.60539 2.61504 2.61707 2.62864 2.66857 2.70694 2.72097 2.73816 2.76539 2.79156 2.80930 2.81361 2.82923 2.83579 2.84895 2.86008 2.89483 2.90223 2.92950 2.93846 2.95130 2.97304 2.97726 2.98437 2.99920 3.00648 3.02089 3.02275 3.04069 3.05666 3.06188 3.07142 3.08738 3.09986 3.11054 3.13487 3.14349 3.15759 3.15989 3.19568 3.21214 3.23700 3.24431 3.24855 3.25467 3.28965 3.31106 3.32857 3.33731 3.35838 3.36003 3.38445 3.38715 3.39425 3.39899 3.41705 3.42847 3.44489 3.47656 3.48939 3.49158 3.50416 3.52619 3.53366 3.55026 3.55331 3.56576 3.57925 3.58702 3.60163 3.60417 3.61870 3.62452 3.63694 3.64217 3.64512 3.65152 3.66611 3.67256 3.68553 3.69379 3.69843 3.70643 3.70833 3.72526 3.72873 3.74963 3.76214 3.77458 3.78229 3.78924 3.79882 3.80468 3.81685 3.82625 3.83447 3.84579 3.85071 3.85962 3.87249 3.87778 3.89119 3.90463 3.91273 3.92160 3.94974 3.95503 3.96231 3.96334 3.98224 3.99198 3.99608 4.00838 4.02765 4.04158 4.05729 4.06813 4.09399 4.09841 4.11092 4.13525 4.15797 4.16433 4.17407 4.19652 4.21107 4.22747 4.25651 4.26579 4.27358 4.28630 4.30001 4.30692 4.34256 4.34784 4.35991 4.37872 4.39870 4.41485 4.43607 4.44644 4.46636 4.48634 4.49841 4.52701 4.54154 4.59473 4.60224 4.62255 4.65147 4.67905 4.72760 4.75835 5.02035 5.18752 5.22483 5.29305 5.46938 5.48663 5.55035 5.78687 5.82701 5.83951 6.94128 6.95513 6.97704 7.02708 7.03994 7.09363 7.10395 7.11777 7.16192 7.22432 7.23098 7.28581 7.40863 7.42045 7.45164 23.92482 23.93616 23.96400 24.02219 24.06946 24.08272 24.11706 24.15381 24.16739 24.19051 24.20598 24.22221 24.26832 24.30219 24.39486 50.13171 50.14795 50.16415 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C C C C H H H H C H C C C H C H H O H H H H C H H H H H C H H O H O H C H H H -0.722336 0.069178 -0.416778 0.589339 0.361528 -0.549833 0.371130 0.156882 0.146684 0.106844 0.145682 -0.833141 0.154852 0.041209 0.682239 -1.026201 0.159552 -0.134328 0.155969 0.154998 -0.382013 0.287941 0.165203 0.130753 0.185083 -0.520567 0.185496 0.188748 0.175105 0.127396 0.129774 -0.378252 0.153256 0.163214 -0.467264 0.297876 -0.348318 0.271479 -0.493597 0.162066 0.173083 0.180068 -0.00000 0.3390 2.6228 1.9746 3.3005 -106.8653 -125.1710 -107.8658 -7.7264 2.0073 -0.4786 6.4354 -11.8703 5.4349 -7.7264 2.0073 -0.4786 30.6096 48.5987 -18.2269 -5.3565 -14.2611 2.8463 -3.9639 -15.7825 13.4429 14.7215 -2159.8379 -2318.1565 -733.4976 -63.0048 -42.8592 -10.7118 -21.5207 9.1578 26.7798 -760.0884 -499.1643 -474.6872 18.7773 11.2084 -0.7989 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-EXP-6-50 ASR04 2026-03-24T00:00:00.000 0 Title 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-811.7359321 RMSD=2.606e-09 Dipole=0.1333674,1.0318762,0.7768858 Quadrupole=4.7845885,-8.8252945,4.040706,-5.7444089,1.4923795,-0.3558538 PG=C01 [X(C15H24O3)] 0 -0.398961 1.476989 1.457957 0 -0.205993 -0.061391 1.639243 0 -0.662799 -0.878573 0.387817 0 -0.728582 1.941418 0.003587 0 -2.165394 -0.737873 -0.028514 0 -2.225299 1.783179 -0.173483 0 -2.837164 0.598417 -0.166636 0 -1.198554 1.837423 2.112434 0 0.51149 1.984701 1.794527 0 -0.709481 -0.394403 2.553846 0 -2.738723 -1.297903 0.719287 0 0.004151 1.08156 -1.082308 0 -0.659995 1.004686 -1.949759 0 0.400829 -0.343762 -0.625365 0 1.762248 -0.405925 0.180407 0 1.312182 -0.372314 1.680086 0 1.522933 -1.32359 2.175588 0 -0.507953 -2.403885 0.692613 0 -1.336365 -2.702324 1.353146 0 0.408003 -2.622383 1.233907 0 -0.476334 -3.237853 -0.467953 0 -1.212819 -2.939047 -1.031814 0 1.852427 0.387337 2.255435 0 0.472634 -0.986072 -1.506982 0 0.885875 1.608567 -1.448408 0 -0.356224 3.42446 -0.161858 0 -0.627877 3.783916 -1.161296 0 -0.87934 4.045393 0.5751 0 0.71985 3.576925 -0.029173 0 -3.917376 0.538474 -0.285477 0 -2.820636 2.690016 -0.275847 0 2.710833 0.792503 -0.046592 0 2.229238 1.732592 0.228559 0 3.578847 0.67143 0.616835 0 3.152421 0.97013 -1.400228 0 3.765477 0.258679 -1.626136 0 -2.414667 -1.499571 -1.257868 0 -2.139724 -0.951669 -2.007957 0 2.552435 -1.684134 -0.170794 0 2.89013 -1.662115 -1.213594 0 3.434882 -1.778836 0.473321 0 1.951881 -2.587446 -0.064125