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1、姓名： 学号：专业:高斯计算分子的基本流程：(1)利用高斯View建立一个分子模型，保存为gif格式。(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#TRHF/6-31G(d) Opt Test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：Standard orientation:CenterNumberAtomicNumberAtomicTypeCoordinates (Angstroms)XYZ1600.0000000.0000000.0000002100.6177650.
2、6177650.617765310-0.617765-0.6177650.617765410-0.6177650.617765-0.6177655100.617765-0.617765-0.617765优化后分子的输出坐标为：Standard orientation:CenterNumberAtomicNumberAtomicTypeCoordinates (Angstroms)XYZ1600.0000000.0000000.0000002100.6252130.6252130.625213310-0.625213-0.6252130.625213410-0.6252130.625213-0.
3、6252135100.625213-0.625213-0.625213优化后分子中各原子电荷Mulliken分布：Mulliken atomic charges:11 C-0.7939762 H0.1984943 H0.1984944 H0.1984945 H0.198494Sum of Mulliken charges= 0.00000优化后分子的偶极矩：Dipole moment (field-independent basis, Debye):X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 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，
4、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。Final structure in terms of initial Z-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#T RHF/6-31G
5、(d) Freq Test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Molecule Specification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：Standard orientation:Center Atomic AtomicCoordinates (Angstroms)NumberNumberTypeXYZ1600.0000000.0000000.0000002100.6252130.6252130.625213310-0.625213-0.6252130.625213410-0.6
6、252130.625213-0.6252135100.625213-0.625213-0.625213用该算法可以得到以下信息，这些信息包括电子空间范围，偶极矩，四极矩， 八极矩，十六极矩，以及分子的对称等信息:Electronic spatial extent (au): =35.4787Charge= 0.0000 electronsDipole moment (field-independent basis, Debye):X=0.0000 Y=0.0000 Z=0.0000 Tot=0.0000Quadrupole moment (field-independent basis, De
7、bye-Ang):XX=-8.3966 YY= -8.3966 ZZ= -8.3966XY=0.0000 XZ=0.0000 YZ=0.0000Traceless Quadrupole moment (field-independent basis, Debye-Ang):XX=0.0000 YY=0.0000 ZZ=0.0000XY=0.0000 XZ=0.0000 YZ=0.0000Octapole moment (field-independent basis, Debye-Ang*2):XXX=0.0000 YYY=0.0000 ZZZ=0.0000 XYY=0.0000XXY=0.0
8、000 XXZ=0.0000 XZZ=0.0000 YZZ=0.0000YYZ=0.0000 XYZ=0.7204Hexadecapole moment (field-independent basis, Debye-Ang*3):XXXX=-15.3377 YYYY= -15.3377 ZZZZ= -15.3377 XXXY=0.0000XXXZ=0.0000 YYYX=0.0000 YYYZ=0.0000 ZZZX=0.0000ZZZY=0.0000 XXYY= -4.6685 XXZZ= -4.6685 YYZZ= -4.6685XXYZ=0.0000 YYXZ=0.0000 ZZXY=
9、0.0000N-N= 1.352346022364D+01E-N=-1.194388681302D+02KE= 3.988790259588D+01Symmetry AKE=3.423400799512D+01Symmetry B1KE=1.884631533586D+00Symmetry B2KE=1.884631533586D+00Symmetry B3KE=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。Harmonic frequencies (cm*-1), IR intensities (KM/Mo
10、le), Raman scatteringactivities (A*4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates:123T2T2T2Frequencies -1486.44721486.44721486.4472Red. masses -1.17811.17811.1781Frc consts -1.53371.53371.5337IR Inten -1
11、0.357210.357210.3572Raman Activ -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。Temperature 298.150 Kelvin. Pressure 1.00000 Atm.Zero-point correction=0.047828(Hartree/Particle)Thermal correction to Energy=0.050680Thermal cor
12、rection to Enthalpy=0.051624Thermal correction to Gibbs Free Energy=0.030534Sum of electronic and zero-point Energies=-40.147342Sum of electronic and thermal Energies=-40.144490Sum of electronic and thermal Enthalpies=-40.143546Sum of electronic and thermal Free Energies=-40.164637ItemValueThreshold
13、 Converged?Maximum Force0.0003230.000450YESRMSForce0.0002890.000300YESMaximum Displacement0.0008250.001800YESRMSDisplacement0.0007380.001200YESOptimization completed.- Stationary point found.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#T RHF/6-31G(d) Pop=Full test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
14、信息进行修改，在Molecule Specification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：Standard orientation:Center Atomic AtomicCoordinates (Angstroms)NumberNumberTypeXYZ1600.0000000.0000000.0000002100.6252130.6252130.625213310-0.625213-0.6252130.625213410-0.6252130.625213-0.6252135100.625213-0.625213-0.625213SCF Done:E(RHF)=ConvgS*2-39.9768775602=0.3210D-08=0.0000A.U.
