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GaussView Gaussian Gaussian gjf
chk 2 6 0 1 xyz ()() GaussviewGaussian chk log chk ()log
Gaussview chk log
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(H2O) GaussView Gaussian(Windows ) GaussView 6C
Atom ()
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Ctrl+z Shift
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HO 2
Gaussian Calculate Gaussian Calculation Setup
Job Type Opt+Freq (Optimization
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Method ()Keywords Submit...
Gaussian Save
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Gaussian HF/6-31G h2o_hf_6-31g.gjf / Save
OK
Gaussian
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h2o_hf_6-31g.gjf Gaussian .log OK
Read Intermediate Geometries
File Open Gaussian Output Files
h2o_hf_6-31g.gjfH2O_HF_6-31G.LOG
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Read Intermediate Geometries 1 ( 11 )
(11 )ResultsSummary...[a.u.][Debye]
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11
(HOH)
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(log ) Read Intermediate geometries log ResultsOptimization step
Export.jpg
(log ) ResultsVibrations...Spectrum
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(log ) ResultsView File Thermochemistry
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atomic charge[Debye](chk ) ResultsCharge Distribution..Atomic
Charge Show Numbers Dipole Moment Show Vector
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(chk ) linux fchk .chkh2o_hf_6-31g.gjfh2o_hf_6-31g.chk
chk EditMOs
Hartree
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Visualize 17 Add List:1a-7aUpdate...
ViewDisplay Format...
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Surface Format: Mesh
FileSave Image File.jpg White Background
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Diagram Save Data
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NMR log log Keywords log Ctrl+C
FileNewCreate Molecule Group
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CalculateGaussian Calculation Setup...Job Type NMR
MethodSubmit...
log ResultsNMR...NMR Export .jpg
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H2O+
H2O+Charge 1
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TDDFT C2v H2O hf/6-31g Gaussian 2 HO TDDFTCalculateGaussian
Calculation Setup...Job Type Energy Method Keywords submit log
ResultsVIS-UV...ResultsView File f
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log C2v
0 ()(xyz )( A1 0
C2v E C2 v v A1 1 1 1 1 z A2 1 1 -1 -1 B1 1 -1 1 -1 x B2 1 -1 -1
1 y
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R(O-H) 0.958 A(H-O-H) 104.45 1.87 Debye 1597, 3657, 3756 cm-1
12.62 eV
365 nm 466 nm 500 nm Purple 380~430 Yellow-Green 560~580
Blue 430~360 Yellow 580~590Blue-Green 460~500 Orange 590~610
Green 500~560 Red 610~780
nm
