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daiyang金虫 (小有名气)
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同一个化合物为什么加没加cphf=rdfreq，旋光度一个-32.95，另一个589.6
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%nprocshared=2 %mem=1GB %chk=2-.chk # b3lyp/6-31+g(d) scrf=(iefpcm,solvent=methanol) polar=optrot Title Card Required 0 1 C 0.27675500 -0.33178700 0.36025600 C 1.64431600 0.21214800 -0.23967000 C 2.87706900 -0.68297600 0.08402300 C 2.76378500 -2.15119700 -0.38033300 H 3.77181600 -0.25872500 -0.38044300 O 3.69972200 -2.82118200 -0.76597800 H 3.03497300 -0.68994200 1.17047200 C 1.34485200 -2.53113500 -0.25740000 C 0.40167800 -1.77708800 -0.02681700 O 1.82222000 1.52498800 0.24798600 C 2.48850000 2.42344800 -0.65708200 H 1.92877400 2.46202200 -1.60273400 H 3.49881300 2.05023400 -0.87404000 C 2.55258800 3.79386800 -0.00689300 H 3.05549400 4.49779800 -0.67973900 H 1.54713300 4.17533900 0.20231700 H 3.11465700 3.75502800 0.93263600 C -0.91881300 0.41980000 -0.24415900 H -0.79092000 1.48926900 -0.03457600 H -0.94670100 0.29804500 -1.33030100 C -2.24614900 -0.00982500 0.34760700 O -3.25997300 0.18624600 -0.49061500 O -2.37648500 -0.46233000 1.48112900 C -4.60531600 -0.12941000 -0.01000600 H -4.62257900 -1.18513900 0.27292800 H -4.79574000 0.47646200 0.87999900 C -5.57381000 0.17939900 -1.13343500 H -5.35858600 -0.42818100 -2.01871700 H -6.59260500 -0.04778900 -0.80040000 H -5.53173600 1.23760100 -1.41208500 H 1.50943800 0.23545400 -1.33040000 O 0.33025500 -0.20204100 1.76453400 H -0.58087200 -0.36439100 2.09209600 结果是 Eigenvectors: (1) -0.543934 -0.011632 0.839047 (2) 0.539125 0.761382 0.360057 (3) -0.643024 0.648199 -0.407870 w= 0.000000 a.u., Optical Rotation Beta= -0.2048 au. Molar Mass = 240.2554 grams/mole, [Alpha]D (static) = -32.95 deg. 第二个输入文件 %nprocshared=2 %mem=1GB %chk=2.chk # b3lyp/6-31+g(d) scrf=(iefpcm,solvent=methanol) polar=optrot cphf=rdfreq Title Card Required 0 1 C 0.27675500 -0.33178700 0.36025600 C 1.64431600 0.21214800 -0.23967000 C 2.87706900 -0.68297600 0.08402300 C 2.76378500 -2.15119700 -0.38033300 H 3.77181600 -0.25872500 -0.38044300 O 3.69972200 -2.82118200 -0.76597800 H 3.03497300 -0.68994200 1.17047200 C 1.34485200 -2.53113500 -0.25740000 C 0.40167800 -1.77708800 -0.02681700 O 1.82222000 1.52498800 0.24798600 C 2.48850000 2.42344800 -0.65708200 H 1.92877400 2.46202200 -1.60273400 H 3.49881300 2.05023400 -0.87404000 C 2.55258800 3.79386800 -0.00689300 H 3.05549400 4.49779800 -0.67973900 H 1.54713300 4.17533900 0.20231700 H 3.11465700 3.75502800 0.93263600 C -0.91881300 0.41980000 -0.24415900 H -0.79092000 1.48926900 -0.03457600 H -0.94670100 0.29804500 -1.33030100 C -2.24614900 -0.00982500 0.34760700 O -3.25997300 0.18624600 -0.49061500 O -2.37648500 -0.46233000 1.48112900 C -4.60531600 -0.12941000 -0.01000600 H -4.62257900 -1.18513900 0.27292800 H -4.79574000 0.47646200 0.87999900 C -5.57381000 0.17939900 -1.13343500 H -5.35858600 -0.42818100 -2.01871700 H -6.59260500 -0.04778900 -0.80040000 H -5.53173600 1.23760100 -1.41208500 H 1.50943800 0.23545400 -1.33040000 O 0.33025500 -0.20204100 1.76453400 H -0.58087200 -0.36439100 2.09209600 589.3 结果是 Dipole-magnetic dipole polarizability for W= 589.300000: 1 2 3 1 0.000000D+00 -0.186971D-05 -0.103560D-05 2 -0.174843D-05 0.247108D-05 -0.496784D-05 3 -0.136945D-05 0.000000D+00 -0.216150D-05 w= 589.300000 a.u., Optical Rotation Beta= 0.0000 au. Molar Mass = 240.2554 grams/mole, [Alpha] ( 0.8 A) = 589.60 deg. |
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2楼2015-05-23 12:34:55
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