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Hansongtao

捐助贵宾 (小有名气)

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注册: 2008-10-01

[交流] 【求助】在gaussian和gaussian view中分别如何读键长已有1人参与

以下是我用gaussian对半乳糖进行AM1优化后的到的结果。我的问题有这样几个：
（1）这里列出的是键长数据吗？
（2）为何用gaussian view读出的键长结果与gaussian中的不一样？比如在gaussian view中7O-18H的键长是0.96540,10O-19H是0.96587

（3）用gaussian和gaussian view 读出的键长单位分别是什么？
Distance matrix (angstroms)半乳糖
                  1       2       3       4       5
   1  C 0.000000
   2  C 1.523038 0.000000
   3  C 2.487067 1.523067 0.000000
   4  C 2.814002 2.487068 1.523003 0.000000
   5  O 2.359973 2.833625 2.363812 1.404976 0.000000
   6  C 1.523005 2.487091 2.815418 2.252877 1.402067
   7  O 3.251262 2.848440 2.395805 1.401977 2.298103
   8  H 4.254789 3.843216 2.503680 1.522993 2.407598
   9  H 3.024542 2.486705 1.522927 2.486739 2.809068
10  O 3.713332 2.389425 1.402027 2.389408 3.593622
11  O 2.388961 1.401983 2.389004 3.712947 4.032236
12  H 2.487172 1.522975 2.487233 3.025696 3.616962
13  H 1.523033 2.486778 3.824723 4.163483 3.701486
14  O 1.402028 2.389451 2.956483 3.440098 2.740260
15  C 2.494254 3.837414 4.248677 3.609492 2.396203
16  H 2.504586 2.932696 3.340874 2.598631 2.406106
17  O 3.470289 4.678862 5.187089 4.378672 3.372026
18  H 3.895324 3.720317 3.282165 2.042877 2.630547
19  H 4.130833 2.687773 2.043016 3.276986 4.380776
20  H 3.276611 2.042935 2.687480 4.130654 4.690345
21  H 2.043045 3.277056 3.813153 4.074174 3.103880
22  H 3.230431 4.484121 4.568739 3.758872 2.386876
23  H 2.443380 3.953315 4.618478 4.311911 3.131972
24  H 4.276315 5.562921 6.089341 5.268862 4.185469
                  6       7       8       9       10
   6  C 0.000000
   7  O 2.517312 0.000000
   8  H 3.612064 2.371691 0.000000
   9  H 3.518861 3.724642 2.958815 0.000000
10  O 4.051996 2.813047 2.856706 2.389653 0.000000
11  O 3.713163 4.188356 4.887832 2.757975 2.887396
12  H 3.024144 2.623752 4.373000 3.824569 2.759258
13  H 2.486755 4.231910 5.662851 4.446494 4.852031
14  O 2.389434 4.282864 4.619782 2.737530 4.265848
15  C 1.523043 3.863798 4.757629 4.658032 5.544713
16  H 1.522956 1.958061 3.920688 4.492244 4.200268
17  O 2.389677 4.199140 5.508214 5.851570 6.344382
18  H 2.855524 0.941959 2.659300 4.507754 3.688494
19  H 4.734335 3.689251 3.731120 2.688247 0.942020
20  H 4.499435 4.543768 5.143608 3.062277 2.712815
21  H 2.687825 4.901115 5.189201 3.497604 5.160634
22  H 2.164933 4.234990 4.607193 4.737950 5.890748
23  H 2.165163 4.667397 5.537458 4.850634 5.953009
24  H 3.277170 5.112455 6.329338 6.665887 7.273038
               11       12       13       14       15
11  O 0.000000
12  H 2.389694 0.000000
13  H 2.956275 2.814658 0.000000
14  O 2.700598 3.713559 2.389685 0.000000
15  C 4.877976 4.375421 2.913678 2.875403 0.000000
16  H 4.270082 2.645738 2.944254 3.732588 2.467718
17  O 5.803945 4.796694 3.467374 4.146565 1.402053
18  H 5.089037 3.402180 4.775616 4.919674 3.948281
19  H 2.712809 3.063062 5.141458 4.576129 6.206426
20  H 0.942036 2.688089 3.812826 3.591106 5.751378
21  H 3.591104 4.499745 2.688284 0.942044 2.640596
22  H 5.517552 5.184010 3.913587 3.271831 1.112976
23  H 4.726543 4.624414 2.505355 2.519831 1.113030
24  H 6.627791 5.697599 4.130654 4.803948 2.042948
               16       17       18       19       20
16  H 0.000000
17  O 2.470274 0.000000
18  H 2.059360 4.039603 0.000000
19  H 4.925479 7.046395 4.581823 0.000000
20  H 4.907336 6.639932 5.475713 2.248680 0.000000
21  H 4.108163 3.941961 5.422733 5.505141 4.491810
22  H 3.213428 2.059939 4.225247 6.603242 6.368319
23  H 3.213881 2.060198 4.889587 6.488458 5.654383
24  H 3.393676 0.942014 4.889666 7.969968 7.488791
               21       22       23       24
21  H 0.000000
22  H 2.918058 0.000000
23  H 2.044909 1.818146 0.000000
24  H 4.447398 2.438220 2.438341 0.000000

多谢了,多谢了!

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