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1、姓名：学号：专业：高斯计算分子的基本流程：(2)用高斯03对该分子进行几何优化、单点能计算和频率计算。几何优化：用高斯03调用已经建好的甲烷模型(格式为gif),用#丁RHF/6-31G(d)OptTest命令对其进行优化。其中分子电荷和自旋多重度分别设定为0、1。优化前分子输入的坐标为：Standardorientation:CenterAtomicAtomicCoordinates(Angstroms)NumberNumberTypeXYZ1600.0000000.0000000.0000002100.6177650.6177650.617765310-0.617765-0.6177650
2、.617765410-0.6177650.617765-0.6177655100.617765-0.617765-0.617765优化后分子的输出坐标为：Standardorientation:CenterNumberAtomicNumberAtomicTypeCoordinates(Angstroms)XYZ1600.0000000.0000000.0000002100.6252130.6252130.625213310-0.625213-0.6252130.625213410-0.6252130.625213-0.6252135100.625213-0.625213-0.625213优化后
3、分子中各原子电荷Mulliken分布：Mullikenatomiccharges:11C-0.7939762H0.1984943H0.1984944H0.1984945H0.198494SumofMullikencharges=0.00000优化后分子的偶极矩：Dipolemoment(field-independentbasis,Debye):X=0.0000Y=0.0000Z=0.0000Tot=0.0000优化后分子Z矩阵的最终结构：其中B为键长，A为两个键形成的键角，D为二面角。以此类推，可以查处分子中各原子的键长，键角，二面角等信息。Finalstructureintermsofin
4、itialZ-matrix:CH,1,B1H,1,B2,2,A1H,1,B3,3,A2,2,D1,0H,1,B4,3,A3,2,D2,0Variables:B1=1.08290142B2=1.08290142B3=1.08290142B4=1.08290142A1=109.47122063A2=109.47122063A3=109.47122063D1=-120.D2=120.振动频率的计算：在高斯03中，仍调用自己新建的分子模型，用命令#TRHF/6-31G(d)FreqTest对优化后的分子进行振动频率的计算。其中设定分子电荷和自旋多重度分别为0、1。对原模型分子的结构信息进行修改，在Mo
5、leculeSpecification栏中将原来的坐标信息全部删除，输入优化后分子的坐标信息：输入的坐标为：Standardorientation:CenterAtomicAtomicCoordinates(Angstroms)NumberNumberTypeXYZ1600.0000000.0000000.0000002100.6252130.6252130.625213310-0.625213-0.6252130.625213410-0.6252130.625213-0.6252135100.625213-0.625213-0.625213用该算法可以得到以下信息，这些信息包括电子空间范围，
6、偶极矩，四极矩，八极矩，十六极矩，以及分子的对称等信息：Electronicspatialextent(au):=35.4787Charge=0.0000electronsDipolemoment(field-independentbasis,Debye):X=0.0000Y=0.0000Z=0.0000Tot=0.0000Quadrupolemoment(field-independentbasis,Debye-Ang):XX=-8.3966YY=-8.3966ZZ=-8.3966XY=0.0000XZ=0.0000YZ=0.0000TracelessQuadrupolemoment(fie
7、ld-independentbasis,Debye-Ang):XX=0.0000YY=0.0000ZZ=0.0000XY=0.0000XZ=0.0000YZ=0.0000Octapolemoment(field-independentbasis,Debye-Ang*2):XXX=0.0000YYY=0.0000ZZZ=0.0000XYY=0.0000XXY=0.0000XXZ=0.0000XZZ=0.0000YZZ=0.0000YYZ=0.0000XYZ=0.7204Hexadecapolemoment(field-independentbasis,Debye-Ang*3):XXXX=-15.
8、3377YYYY=XXXZ=0.0000YYYX=ZZZY=0.0000XXYY=XXYZ=0.0000YYXZ=-15.3377ZZZZ=0.0000YYYZ=-4.6685XXZZ=-15.3377XXXY=0.00000.0000ZZZX=0.0000-4.6685YYZZ=-4.66850.0000ZZXY=0.0000SymmetryASymmetryB1SymmetryB2SymmetryB3N-N=1.352346022364D+01E-N=-1.194388681302D+02KE=3.988790259588D+01KE=3.423400799512D+01KE=1.8846
9、31533586D+00KE=1.884631533586D+00KE=1.884631533586D+00同时用该算法还可以得到以下信息，这些信息包括谐振频率，红外强度，拉曼散射活性，去极化率等信息。Harmonicfrequencies(cm*-1),IRintensities(KM/Mole),Ramanscatteringactivities(A*4/AMU),depolarizationratiosforplaneandunpolarizedincidentlight,reducedmasses(AMU),forceconstants(mDyne/A),andnormalcoordi
10、nates:123T2T2T2Frequencies-1486.44721486.44721486.4472Red.masses-1.17811.17811.1781Frcconsts-1.53371.53371.5337IRInten-10.357210.357210.3572RamanActiv-2.62692.62692.6269Depolar(P)-0.75000.75000.7500Depolar(U)-0.85710.85710.8571用该方法可以得到分子的以下信息，这些信息包括能量修正，内能，焓值吉布斯自由能等。Temperature298.150Kelvin.Pressure
11、1.00000Atm.Zero-pointcorrection=0.047828(Hartree/Particle)ThermalcorrectiontoEnergy=0.050680ThermalcorrectiontoEnthalpy=0.051624ThermalcorrectiontoGibbsFreeEnergy=0.030534Sumofelectronicandzero-pointEnergies=-40.147342SumofelectronicandthermalEnergies=-40.144490SumofelectronicandthermalEnthalpies=-4
12、0.143546SumofelectronicandthermalFreeEnergies=-40.164637ItemValueThresholdConverged?MaximumForce0.0003230.000450YESRMSForce0.0002890.000300YESMaximumDisplacement0.0008250.001800YESRMSDisplacement0.0007380.001200YESOptimizationcompleted.-Stationarypointfound.单点能的计算：在高斯03中，仍调用自己新建的甲烷分子模型，用命令#TRHF/6-31
13、G(d)Pop=Fulltest对优化后的分子进行振动频率的计算。其中设定分子电荷和自旋多重度分别为0、1。对原模型分子的结构信息进行修改，在MoleculeSpecification栏中将原来的坐标信息全部删除，输入优化后分子的坐标信息：输入的坐标为：Standardorientation:CenterAtomicAtomicCoordinates(Angstroms)NumberNumberTypeXYZ1600.0000000.0000000.0000002100.6252130.6252130.625213310-0.625213-0.6252130.625213410-0.6252130.625213-0.6252135100.625213-0.625213-0.625213SCFDone:E(RHF)=-39.9768775602A.U.after6cyclesConvg=0.3210D-08-V/T=2.0022S*2=0.0000
