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daiyang

金虫 (小有名气)

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帖子: 103
在线: 76.4小时
虫号: 1722301
注册: 2012-03-28
性别: MM
专业: 环境污染化学

[交流] 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

%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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