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gxzhaohui金虫 (小有名气)
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[求助]
高斯计算偶极矩
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高斯优化构型、计算能级后在log文件中查找dipole，为什么会有两个dipole？应该以哪一个为准？ 第一个 Sum of Mulliken charges with hydrogens summed into heavy atoms = 2.00000 Electronic spatial extent (au): <R**2>= 6494.1705 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7925 Y= -3.7932 Z= 0.5718 Tot= 3.9171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.9607 YY= -77.9494 ZZ= -84.5734 XY= -3.9212 XZ= -21.2488 YZ= 5.8024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 36.8671 YY= -15.1215 ZZ= -21.7456 XY= -3.9212 XZ= -21.2488 YZ= 5.8024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.6028 YYY= -80.2587 ZZZ= 7.4543 XYY= -9.5255 XXY= -57.6121 XXZ= 2.0287 XZZ= -11.8911 YZZ= 33.7519 YYZ= 32.4064 XYZ= 3.6105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3879.1691 YYYY= -1517.7139 ZZZZ= -554.7020 XXXY= 208.3541 XXXZ= -497.4827 YYYX= -136.3404 YYYZ= 58.2822 ZZZX= -104.3699 ZZZY= 67.2810 XXYY= -870.2321 XXZZ= -932.1603 YYZZ= -345.8365 XXYZ= -20.1251 YYXZ= -86.1030 ZZXY= -60.5606 N-N= 1.232629492040D+03 E-N=-4.307142598066D+03 KE= 7.992984945310D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** 第二个 Sum of Mulliken charges with hydrogens summed into heavy atoms = 2.00000 Electronic spatial extent (au): <R**2>= 6685.0763 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0209 Y= 1.2166 Z= 0.2408 Tot= 1.6064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2532 YY= -75.1781 ZZ= -86.0232 XY= 8.4528 XZ= 17.1150 YZ= 5.4848 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.8983 YY= -16.0266 ZZ= -26.8717 XY= 8.4528 XZ= 17.1150 YZ= 5.4848 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 118.7701 YYY= 90.9682 ZZZ= 0.8514 XYY= -33.2883 XXY= -40.1398 XXZ= -9.9869 XZZ= -4.6830 YZZ= -2.6870 YYZ= -8.4532 XYZ= 6.3810 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3642.2674 YYYY= -1801.2926 ZZZZ= -209.4584 XXXY= 297.5106 XXXZ= 291.0920 YYYX= 79.9441 YYYZ= 55.6988 ZZZX= 2.5823 ZZZY= 3.2905 XXYY= -884.0450 XXZZ= -915.9612 YYZZ= -400.6057 XXYZ= 94.3500 YYXZ= 183.1242 ZZXY= 7.6686 N-N= 1.219821597188D+03 E-N=-4.282127152165D+03 KE= 7.991828308834D+02 Test job not archived. 1\1\GINC-NODE199\FOpt\RB3LYP\6-31G(d,p)\C10H26N2O4(2+)\BABYLONS\26-Feb -2016\0\\# opt b3lyp/6-31g(d,p) scrf=(iefpcm,solvent=Water) geom=conne ctivity test\\[No Title]\\2,1\O,-8.5101519194,-0.7030088533,-1.5618231 259\C,-7.3734868232,-1.3945712093,-1.0738733539\C,-6.2761506378,-0.331 8080549,-1.0734392973\N,-4.9769077944,-0.7721250507,-0.4168975499\C,-4 .3683850282,-2.0153363523,-1.0575717638\C,-4.7055654942,-3.300394672,- 0.3014787929\O,-4.0062200065,-4.3112501913,-1.0023149104\C,-4.00960672 72,0.3976275981,-0.4109934586\C,-2.9360974542,0.2183591015,0.669616189 8\N,-1.842876592,1.261068032,0.5659569318\C,-2.3200184698,2.6335825067 ,1.0115776765\C,-1.4802467359,3.7716212527,0.4314572182\O,-2.134138922 7,4.9467611323,0.8750243755\C,-0.6084860135,0.8305124712,1.3429989918\ C,0.1994522591,-0.2611477751,0.6400860769\O,1.3818571367,-0.3669418218 ,1.4128663976\H,-9.2052235597,-1.3537035228,-1.7284432363\H,-7.5374107 756,-1.7803843872,-0.0567751129\H,-7.1072416421,-2.2374273522,-1.72320 72967\H,-6.0283902763,-0.0277918161,-2.0912028066\H,-6.6297230093,0.53 64391665,-0.5156996185\H,-5.2002443795,-0.9927874165,0.5606980238\H,-4 .72011982,-2.0551837339,-2.088751567\H,-3.2860955174,-1.8941224697,-1. 0764879469\H,-4.3704649618,-3.2180438262,0.7434672649\H,-5.7871688773, -3.4842907244,-0.2923092638\H,-4.2202825744,-5.1606470931,-0.593561899 3\H,-3.5861118314,0.4523588695,-1.4155869221\H,-4.6047696559,1.2911698 842,-0.2326227905\H,-3.359355729,0.3114612858,1.6710398756\H,-2.452547 3552,-0.7536466587,0.5879349248\H,-1.5631708427,1.3331228394,-0.419829 4324\H,-3.3485069335,2.7602894793,0.6769207754\H,-2.302908208,2.639687 1936,2.1021052167\H,-0.4433778132,3.7260284203,0.7875019997\H,-1.46520 3959,3.7008810242,-0.6666929051\H,-1.5981474327,5.7046375976,0.6055828 861\H,0.0218965662,1.7119282677,1.4527911759\H,-0.9430594123,0.5118753 332,2.3311808188\H,-0.3462548869,-1.2124395414,0.6111029332\H,0.412013 8124,0.0388180992,-0.3974666404\H,1.8632722975,-1.1511350321,1.1170999 384\\Version=EM64L-G09RevA.01\State=1-A\HF=-806.7752075\RMSD=9.516e-09 \RMSF=1.625e-05\Dipole=-0.0679804,-0.6281753,0.013935\Quadrupole=12.64 67875,9.7069389,-22.3537264,24.5754504,3.9517157,-0.8411802\PG=C01 [X( C10H26N2O4)]\\@ |
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