《分子电子结构》研究生课程教学资源（Electronic Structure of Molecules）ESM-2-SP-MO-NBO

Single point calculationMO-NBO2022

Single point calculation MO-NBO 2022

SinglepointenergyG1:M1:V1-GaussianCalculationSetupXTitle:CH4 sp energyKeywords:tphf/3-21g nosyngeon=connectivityCharge/Mult.:01MethodTitleLink0GeneralNBOPBCSolvationAdd.Inp.JobTypeGuessMul tilayer ONIoMf ModelGround StateHartree-FockDefault SpinVMethod:3-21G区VBasis Set:vSingletCharge:0Spin:VAdditional Keywords:UpdateSchene:(Unnamed Scheme)Submit..Quick LaunchCancelEdit..BetainDefaultsHelpCalculate/calculationsetup-submit

Calculate/calculation setup -submit Single point energy

CXGaussian09Revision-D.01-SMPUtilitiesFileProcessViewHelpQ园2BatchDataProcessingActiveJob:Output File:TEST.LOGC-IUSERSLCCMIKINDESKTOPITESTLOGRunProcessingCompleteProgress:12941172.-0.31764705on-connectiuit0.H.0..22724:Gaussian0918675114.0.8736515H.0.0.22726107.2.-0.31763387.0.11UePsi0n-IA32W-G10iDipole-0..-0.0000Gaussianjobhascompleted002.0.1PG-T[0DoyouwanttoclosetheGaussianwindow?TOVERING GENIUREGIONS HITHER是(M)香（N)Job cpu tine:Bdays0 ninutes 16.0 secondsBhoursSFilelengths(MBytes):RUE5 Int=0 D2E-0 Chk=Nornal terninationofGaussian 09 at Pri Sep18 22:00:242020.1/1IUNPC-MIKI/SP|RHE/3-21G|C1H4/LCCMIKI|18-Sep-2020[0I|#phf/3-21gnOSymmgeom=connectivityl/cH4sp energyl0,11c,0,-0.12941177,-0.31764705,0.IH,0,0.22724265,-1.32645706,0.IH,0,0.22726107,0.18675114,0.87365151H0,0.22726107,0.18675114,-0.8736515|H,0,-1.19941177,-0.31763387,0.1lVersion=IA32W-G09RevD.01|HF=-39.9764059RMSD-2.520e-010/Dipole=0.,0.,0.1Quadrupo1e=0.,-0.0000007,0.0000007,-0.0000004,0.,0.[PG=T[0(c1),4c3(H111ieFORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINKTHEY TALK SENSEROBERTFROSTJob cpu time:0 days0 hours0 minutes7.0secondsFile lengths (MBytes):RWE=0Chk=5Int=0D2E=1 Scr=Normal termination of Gaussian 09 at Fri Sep 18 22:08:20 2020

XGaussView5.0.9口FileEdit View CalculateResultsWindows HelpCOSummary...Charge Distribution....名吧智品日Surfaces/Contours...ARPEO（Unnaned Soheme)Vibrations....NMR....UV-VIS...G2:M1:V1-GaussianCalculationSummaryXScan...CH4 spenergyAIRC/Path...File HanetestTrajectory...File lype.1ogOptimization....SPCaleulation TypeRHFCalculationIethodoViewFileSummary3-21GBasis Set StreamOutputFile0ChargeSpinSingletE(RHF)39.97640585a.u.BiS Gradient Horna.u.Inaginary FreqDipole oment0.0000DebyeTPoint GroupJob cpu tine:0days0hours0Dinutes7.0 seconds.VOkView FileSave Dataa

Bondorder(Wiberg)usingNBOprogram(embeddedinG16)C, H G4M1:V1 - Gausian alulation SetupXAritle:Ethene SinglePointKeywords:#p hf/6-31g(d) nosyngeon=connectivitypop-nboreadCharge/Mult.:01Add.Inp.TitleLink 0GeneralJob TypeMethodGuessNBO*PBCSolvation.Snbo bndidx SendTwo or moreblanklinesAdditional Keywords:pop=nboreadUpdate(Unnamed Scheme)Scheme:CancelEdit...DefaultsHelpSubmit.o.Quick LaunchBetain

Bond order (Wiberg) using NBO program (embedded in G16) Two or more blank lines C2H4

UseWordpad orNotepad open the input file(xX.gjf)%chk-D:DoctorlmyworklundergraduatelTAl2019/0912lethylene-nbo-bondorder.chk#phf/6-31g(d)nosymm geom=connectivitypop=nboreadEthenesinglePoint0-0.135117100.10904765-0.66450461OU1.190798900.10904765-0.66450461H-0.728702101.03308565-0.66450461H-0.72873310-0.81496635-0.66452661H1.78438390-0.81499035-0.66452361H1.784414901.03306165-0.6644786122.031.0:41.0251.061.0346snbo bndidx send22829

Use Wordpad or Notepad open the input file（XX.gjf）

Wordpad open the log file, find"wibergwibergwiberg bond index matrix in the NAo basis:1747426Atom3454754760.00000.93660.00530.0053C2.03660.93662477c0.00000.00530.93660.93662.03660.005347820.00530.0020H0.93660.00000.00010.0128479H0.93660.00530.00010.00000.00200.01284800.00530.93660.01280.00200.00000.0001H56481H0.00530.93660.00200.01280.00010.0000RxG1:M1:V1-DisplayChargeDistributionNBO (should be called NPA) chargeAtomioChargesNBOType:Color Range:0.420to0.420(0.210)(0.210) Show HunbersColor Atomsby ChargeSymmetrio Color RangeFixed ColorRange (from Preferences)(-0.420-0.420Dipole Moment (Debye)0.0000Magnitude:0.00000.00000.0000Vector:ShowVectorScale:x1DefaultOrigin:V(0.210)(0.210)CancelCloseHelp

Wordpad open the log file, find “wiberg” NBO (should be called NPA) charge

ConvertMOtoNBOFormaldehyde,calculate setup/pop./save orbitalsto chkfile/savenbos orinkeywordadd“pop=savenbos"GV openthecheckpointfile/MO editorG1:M1-MOs口XXG1:M1-MOs-DisplayFormatCurrent Surface:0.7587714SurfaceGeneralMoleculeText130.72312TransparentFormat:120.86927MeshTransparent Options110.65220SolidTransparentOpaqueTransparent100.65220Fade mapped surfacevalues0.188691-0.46633-0.52281EE-0.76049-0.760490.97566None1-1.35743Charge:SpinSingletGaussianMOsfrom:D:/doctor/mywork/undergraiyVisualireCaleulationDiagranNewBothIsoValues:Tsovalue:n2Cube.Grid:CoarseVHi de BacksideHighlighteddd List:8a-9aAdeZ-Clip:(min)(max)3UpdateCurrent List:OkCancelDefaultHelp01CancelHelp

Formaldehyde, calculate setup/pop./save orbitals to chk file/savenbos or in keyword add “pop=savenbos” Convert MO to NBO GV open the checkpoint file/MO editor 1 2 3

Exercises1.Build the following molecules, calculate their SPenergy using the model chemistry of hf/3-21gPyrrole anion, charge= -1octa-1,3,5,7-tetrayne

Exercises 1.Build the following molecules, calculate their SP energy using the model chemistry of hf/3-21g. Pyrrole anion, charge = -1 octa-1,3,5,7-tetrayne N C H O

Exercises2.Build themolecules below, calculate their bondorder, compare their MOs and NBOs, using themodel chemistry of hf/3-21gformicacidocta-1,3,5,7-tetraene

2.Build the molecules below, calculate their bond order, compare their MOs and NBOs, using the model chemistry of hf/3-21g. Exercises octa-1,3,5,7-tetraene formic acid