高斯軟件計算分子軌道-軌道能級-電荷分布-偶極矩-等信息

1、實驗一 1, 2-二氯-1, 2二氟乙烷分子幾何構(gòu)型及其計算實驗?zāi)康模赫莆辗肿訋缀螛?gòu)型的輸入方法掌握能量計算的方法及其結(jié)果進(jìn)行分析實驗原理及步驟：對于所給出的固定結(jié)構(gòu)進(jìn)行分析，使用單點計算能得到分子軌道，軌道能級，電荷分布，偶 極矩，等信息。實驗數(shù)據(jù)記錄和處理：RR型1, 2-二氯-1, 2二氟乙烷的三種計算方法能量值比較HF STO-3G SCF Done: E(RHF) = -1181.19135160 A.U. after 5 cyclesSS型1, 2-二氯-1, 2二氟乙烷的三種計算方法能量值比較HF STO-3G SCF Done: E(RHF) = -1181.19134809

2、A.U. after 5 cyclesMeso型1, 2二氯-1, 2二氟乙烷的三種計算方法能量值比較HF STO-3G SCF Done: E(RHF) = -1181.19217941 A.U. after 5 cycles三種分子中各原子所帶電荷之比較(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=0.000000.000000.00000三種分子中各原子所帶電荷之比較(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各型分子的偶極矩對比(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與LUMO軌道能量HOMO與LUMO軌道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實驗二實驗報告丙烯分子幾何構(gòu)型的優(yōu)化實驗?zāi)康暮驮恚和ㄟ^幾何構(gòu)型的優(yōu)化，尋找?guī)缀螛?gòu)型的最小值點，即得到平衡的構(gòu) 型。通過CALCULATE計算OPT,計算

6、優(yōu)化構(gòu)型。實驗結(jié)果處理一計算方法與基組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(所記下的是滿足收斂條件的能量值)。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能量和偶極矩類型數(shù)據(jù)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偶極矩Dipolemoment(fie