Singlepoint calculation:inputfileRoute SectionFormaldehyde.gjf/comCapital orlowercasesbothOK#Ptooutputmoreinformationincaseof%chk=Example.chkerrors,method/basisset,calculationtype#P HF/6-31G(d)Modelchemistry:method/basissetBlanklineTitleSectionFormaldehydeSinglePoint. Captionof calculation,use!to startcomments!(onlyintitlesection)Blank lineMoleculeSpecificationSection010 charge, 1 spin multiplicity = 2 x Stotal spinC 0. 0. 0.of molecule+1 = # of unpaired e +1.0 0. 1.22 0.Cor6,coordinates(numberformatH .94 -.54 0.must matchthecorrespondingvariable type);H-.94 -.54 0.Blanklinemarkstheendoffile,leaveBlank lineat least one7
Single point calculation: input file 7 %chk=Example.chk #P HF/6-31G(d) Blank line Formaldehyde Single Point Blank line 0 1 C 0. 0. 0. O 0. 1.22 0. H .94 -.54 0. H -.94 -.54 0. Blank line Route Section • Capital or lower cases both OK • #P to output more information in case of errors, method/basis set, calculation type • Model chemistry: method/basis set Molecule Specification Section • 0 charge, 1 spin multiplicity = 2 x Stotal spin of molecule+1 = # of unpaired e +1. • C or 6, coordinates (number format must match the corresponding variable type); • Blank line marks the end of file, leave at least one Title Section • Caption of calculation, use ! to start comments！(only in title section) Formaldehyde.gjf/com
Singlepointcalculation:outputfileGaussView 5.0.8OXFile Edit View Calculate Results Windows HelpFormaldehyde.out/log,chkSunmary..OECharge Distribution..·智A昌胎AR0Surfaces/Contours.电电用包创Gl:m3:Vi-Gaussian Calculatien SonnaryVibrationsi口File HameE2_01HMR.LOXGl:3:V1-E2_01.out(G:/xjtu/aeetings/简File Type.1ogUV-VIS,SPCalculation TypeE201.out(G:/xjtu/meetings/简明计算化学实验/res/egs/EXPLORE/EXAMPGi:m3:Vi-DisplayChargeBistribuRHFCalculation MethodAtomic ChargesBasis Set6-31G(d)MullikenType:0ChargeSingletSpin-0.440to0.440Color Range:E(RHP)-113.86370368au(-0.440)RMS Gradient ormau Show HumbersInaginary FreqColor Atomsby Charge2.8449DebyeDipole MonentSymmetriceColor RangeC2VPoint Group(0.129)Fixed Color Range (from Preferences)(0.156)|(0.156)Job cpu time:odays0hours0minut1.0 seconds.Dipole Moment Mebye)2.8449Magnitude:OkViewFileSave Data0.00000.0000Vector:ShowVectorScale:MDefaultOrigin:CloseCancelHelp4 atoms,16 electrons, neutral, singletInquireSelect Atom1
Single point calculation: output file 8 Formaldehyde.out/log, chk
Single point calculation:output fileFormaldehyde.out/log,chkUnit: a.u.;Distance: A (some software use Bohr, 1B = 0.529 A)Charge: e;Energy: Hartree; 1 Hartree = 27.2 eV = 2625.5 kJ/mol;O energyreferencepoint:thenucleusand electrons areinfinitelyapartGaussian 16, Revision A.03 (release 2016);Whenaskquestions,betterprovidetheversionyouuse;Standard orientation:toimproveefficiency;centerofnuclearcharge is the origin of the coordinate;SCF Done: E;Mulliken Charge;Dipole;NormalterminationofGaussian9
Single point calculation: output file 9 • Gaussian 16, Revision A.03 (release 2016); • When ask questions, better provide the version you use; • Standard orientation: to improve efficiency; center of nuclear charge is the origin of the coordinate; • SCF Done: E; • Mulliken Charge; • Dipole; • Normal termination of Gaussian Formaldehyde.out/log, chk • Unit: a.u.; • Distance: Å (some software use Bohr, 1B = 0.529 Å ); • Charge: e; • Energy: Hartree; 1 Hartree = 27.2 eV = 2625.5 kJ/mol; • 0 energy reference point: the nucleus and electrons are infinitely apart