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