高斯软件计算分子轨道-轨道能级-电荷分布-偶极矩-等信息

1、实验一 1, 2-二氯-1, 2二氟乙烷分子几何构型及其计算实验目的：掌握分子几何构型的输入方法掌握能量计算的方法及其结果进行分析实验原理及步骤：对于所给出的固定结构进行分析，使用单点计算能得到分子轨道，轨道能级，电荷分布，偶 极矩，等信息。实验数据记录和处理：RR型1, 2-二氯-1, 2二氟乙烷的三种计算方法能量值比较HF STO-3G SCF Done: E(RHF) = -1181.19135160 A.U. after 5 cyclesSS型1, 2-二氯-1, 2二氟乙烷的三种计算方法能量值比较HF STO-3G SCF Done: E(RHF) = -1181.19134809

2、A.U. after 5 cyclesMeso型1, 2二氯-1, 2二氟乙烷的三种计算方法能量值比较HF STO-3G SCF Done: E(RHF) = -1181.19217941 A.U. after 5 cycles三种分子中各原子所带电荷之比较(HF6-31G)RR Atomic chargeSSMESO1C0.0369100.0368720.0298012H0.2488960.2488310.2617313C0.0369100.0368720.0298924H0.2488960.2488310.2617395F-0.382480-0.382492-0.3889686F-0.38

3、2480-0.382492-0.3889267Cl0.0966740.0967890.0973948Cl0.0966740.0967890.097338Sum Of Mulliken charges=0.000000.000000.00000三种分子中各原子所带电荷之比较(HF6-31G+d)SS M.CHARGESRRMESO1C0.1425890.1330470.1367022H0.2301560.2414570.2393193C0.1425890.1499740.1367694H0.2301560.2351200.2393165F-0.349875-0.346655-0.3537066F

4、-0.349875-0.346105-0.3536677Cl-0.022870-0.017243-0.0223548Cl-0.022870-0.049596-0.022379SumOfMulliken charges0.00000.00000.0000各型分子的偶极矩对比(DEBYE)RRX=0.5432Y=-0.0091Z=-2.6744Tot=2.7290SSX=0.0000Y=0.0000Z=-2.7085Tot=2.7085MESOX=0.0021Y=0.0020Z=0.0001Tot=0.0029HOMO与LUMO轨道能量HOMO与LUMO轨道3132333435RR(B)-0(A)

5、-0(A)-0(B)-V(A)VEIGENVALUES =-0.49102-0.48896-0.470490.147970.18233SS(B)-0(A)-0(A)-0(B)-V(A)VEIGENVALUES =-0.49099-0.48895-0.470440.147940.18235meso(B)-0(A)-0(A)-O(A)-V(A)VEIGENVALUES =-0.49129-0.48706-0.470950.148480.18428实验二实验报告丙烯分子几何构型的优化实验目的和原理：通过几何构型的优化，寻找几何构型的最小值点，即得到平衡的构 型。通过CALCULATE计算OPT,计算

6、优化构型。实验结果处理一计算方法与基组HF/6-31G (d)18。度a型丙烯分子SCF Done: E(RHF)二-117.066952286 A.U. after 12 cyclesItemValueThresholdConverged?MaximumForce0.0421110.000450NORMSForce0.0100660.000300NOMaximumDisplacement0.0912340.001800NORMSDisplacement0.0365790.001200NOItemValueThresholdConverged?MaximumForce0.0068810.000

7、450NORMSForce0.0019350.000300NOMaximumDisplacement0.0629840.001800NORMSDisplacement0.0204430.001200NOItemValueThresholdConverged?MaximumForce0.0014930.000450NORMSForce0.0003150.000300NOMaximumDisplacement0.0057860.001800NORMSDisplacement0.0016490.001200NOItemValueThresholdConverged?MaximumForce0.000

8、3010.000450YESRMSForce0.0000670.000300YESMaximumDisplacement0.0009610.001800YESRMSDisplacement0.0002680.001200YESConvg 二 0.2772D-08 -V/T 二 2.0011S*2 = 0.0000(所记下的是满足收敛条件的能量值)。度b型丙烯MaximumForce0.0426390.000450NORMSForce0.0097040.000300NOMaximumDisplacement0.0834800.001800NORMSDisplacement0.0328090.00

9、1200NOMaximumForce0.0075340.000450NORMSForce0.0019880.000300NOMaximumDisplacement0.0611170.001800NORMSDisplacement0.0189190.001200NOSCF Done: E(RHF)=-117.068173125 A.U. after 10 cyclesMaximumForce0.0010190.000450NORMSForce0.0002910.000300YESMaximumDisplacement0.0064790.001800NORMSDisplacement0.00273

10、80.001200NOConvg =0.6819D-08-V/T= 2.0006S*2=0.0000MaximumForce0.0002770.000450YESRMSForce0.0000650.000300YESMaximumDisplacement0.0006630.001800YESRMSDisplacement0.0003310.001200YESSCF Done: E(RHF) = -117.068177488 A.U. after 9 cyclesConvg =0.2538D-08-V/T = 2.0006S*2=0.0000能量和偶极矩类型数据京美a 型 180b型0能量SCF Done: E(RHF)= -117.066952286 A.U. after 12 cyclesSCF Done:E(RHF)=-117.068177488A.U. after9 cycles偶极矩Dipolemoment(fie