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【求助】频率计算结果哪里是各个键的零点能？
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我的课题需要研究葡萄糖5个羟基的零点能，我不知在频率计算中如何找出零点能，特别是各个键的零点能。 下面是gaussian自带的example,这里哪里可以找到各个键的零点能?谢谢了,谢谢了 Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Zero-point correction= 0.077992 (Hartree/Particle) Thermal correction to Energy= 0.082520 Thermal correction to Enthalpy= 0.083465 Thermal correction to Gibbs Free Energy= 0.051373 Sum of electronic and zero-point Energies= -215.842466 Sum of electronic and thermal Energies= -215.837938 Sum of electronic and thermal Enthalpies= -215.836994 Sum of electronic and thermal Free Energies= -215.869085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.000147577 RMS 0.000059474 Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00259 0.02086 0.03375 0.06213 0.06971 Eigenvalues --- 0.07039 0.11831 0.13797 0.14839 0.15655 Eigenvalues --- 0.17339 0.19786 0.23940 0.35757 0.36759 Eigenvalues --- 0.37265 0.38401 0.40002 0.41028 0.49413 Eigenvalues --- 0.768061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 29.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036477 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05001 -0.00006 0.00000 -0.00017 -0.00017 2.04984 R2 2.83834 0.00000 0.00000 0.00009 0.00009 2.83844 R3 2.05240 -0.00007 0.00000 -0.00023 -0.00023 2.05218 R4 2.05240 -0.00007 0.00000 -0.00023 -0.00023 2.05218 R5 2.03466 -0.00003 0.00000 -0.00007 -0.00007 2.03459 R6 2.47511 0.00010 0.00000 0.00015 0.00015 2.47526 R7 2.02743 -0.00009 0.00000 -0.00024 -0.00024 2.02719 R8 2.51854 0.00015 0.00000 0.00038 0.00038 2.51892 A1 1.94852 -0.00009 0.00000 -0.00069 -0.00069 1.94783 A2 1.88382 0.00007 0.00000 0.00042 0.00042 1.88424 A3 1.88382 0.00007 0.00000 0.00042 0.00042 1.88424 A4 1.93636 -0.00006 0.00000 -0.00034 -0.00034 1.93602 A5 1.93636 -0.00006 0.00000 -0.00034 -0.00034 1.93602 A6 1.87204 0.00008 0.00000 0.00063 0.00063 1.87267 A7 2.06277 0.00007 0.00000 0.00058 0.00058 2.06335 A8 2.15661 0.00001 0.00000 0.00012 0.00012 2.15674 A9 2.06380 -0.00008 0.00000 -0.00071 -0.00071 2.06310 A10 2.19767 0.00004 0.00000 0.00041 0.00041 2.19808 A11 2.13077 -0.00008 0.00000 -0.00050 -0.00050 2.13027 A12 1.95474 0.00004 0.00000 0.00009 0.00009 1.95483 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 1.03955 0.00001 0.00000 0.00017 0.00017 1.03972 D4 -2.10204 0.00001 0.00000 0.00017 0.00017 -2.10187 D5 -1.03955 -0.00001 0.00000 -0.00017 -0.00017 -1.03972 D6 2.10204 -0.00001 0.00000 -0.00017 -0.00017 2.10187 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000912 0.001800 YES RMS Displacement 0.000365 0.001200 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.502 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0861 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.0861 -DE/DX = -0.0001 ! ! R5 R(3,6) 1.0767 -DE/DX = 0.0 ! ! R6 R(3,7) 1.3098 -DE/DX = 0.0001 ! ! R7 R(7,8) 1.0729 -DE/DX = -0.0001 ! ! R8 R(7,9) 1.3328 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 111.642 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 107.9352 -DE/DX = 0.0001 ! ! A3 A(2,1,5) 107.9352 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 110.9453 -DE/DX = -0.0001 ! ! A5 A(3,1,5) 110.9453 -DE/DX = -0.0001 ! ! A6 A(4,1,5) 107.2601 -DE/DX = 0.0001 ! ! A7 A(1,3,6) 118.1881 -DE/DX = 0.0001 ! ! A8 A(1,3,7) 123.5647 -DE/DX = 0.0 ! ! A9 A(6,3,7) 118.2472 -DE/DX = -0.0001 ! ! A10 A(3,7,8) 125.9174 -DE/DX = 0.0 ! ! A11 A(3,7,9) 122.0843 -DE/DX = -0.0001 ! ! A12 A(8,7,9) 111.9983 -DE/DX = 0.0 ! ! D1 D(2,1,3,6) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,3,6) 59.5618 -DE/DX = 0.0 ! ! D4 D(4,1,3,7) -120.4382 -DE/DX = 0.0 ! ! D5 D(5,1,3,6) -59.5618 -DE/DX = 0.0 ! ! D6 D(5,1,3,7) 120.4382 -DE/DX = 0.0 ! ! D7 D(1,3,7,8) 0.0 -DE/DX = 0.0 ! ! D8 D(1,3,7,9) 180.0 -DE/DX = 0.0 ! ! D9 D(6,3,7,8) 180.0 -DE/DX = 0.0 ! ! D10 D(6,3,7,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Test job not archived. 1|1|UNPC-UNK|Freq|RHF|6-31G(d)|C3H5F1|PCUSER|09-Feb-2010|0||#T GEOM=AL LCHECK GUESS=READ SCRF=CHECK TEST GENCHK RHF/6-31G(D) FREQ||trans 1-fl uoropropene HCCC=0 Optimization||0,1|C,-1.8626407292,0.,0.026858403|H, -1.939385633,0.,1.1089572865|C,-0.4308433742,0.,-0.4269284963|H,-2.387 9980488,-0.8745209578,-0.3456911844|H,-2.3879980488,0.8745209578,-0.34 56911844|H,-0.2327316068,0.,-1.4852392143|C,0.589193972,0.,0.394670457 5|H,0.5343035156,0.,1.4661343515|F,1.8488389567,0.,-0.0406746933||Vers ion=x86-Win32-G03RevB.01|State=1-A'|HF=-215.9204582|RMSD=1.693e-009|RM SF=9.489e-005|Dipole=-0.671839,0.,0.2050669|DipoleDeriv=0.1760132,0.,0 .0305901,0.,0.1992575,0.,-0.0146917,0.,0.1077712,0.0058795,0.,-0.02491 01,0.,0.0633256,0.,0.0629815,0.,-0.160432,-0.0410057,0.,-0.0045301,0., 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