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lstone03

木虫 (小有名气)

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虫号: 1436952
注册: 2011-10-11
专业: 可再生与替代能源利用中的

[求助] GAUSS03算热力学参数

我用GAUSS03算热力学参数时改变温度后发现结果没有变化，还是标况下得结果，后来用水试了一下发现还是这样，还请高手指点一下！下面是我用水模拟时写的关键路径和分子结构信息：
关键路径：#P RHF/6-31G Opt Freq(readiso) Test
分子结构信息：
O 0 0.082491 0.340512 0.000000
H 0 -0.749982 -0.140116 0.000000
H 0 0.744619 -0.356324 0.000000

400.0  3.0
16
1
1
我也不知道为什么结果是这样，我看了下输出文件，有如下两段：
在文件起始部分给出的计算信息，写明温度是400K，压力是3atm
%Chk=check.chk
Default route:  MaxDisk=2000MB
-----------------------------------
#P RHF/6-31G Opt Freq(readiso) Test
-----------------------------------
1/18=20,38=1,88=2/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=1,6=6,11=1,16=1,25=1,30=1/1,2,3;
4/7=1/1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/18=20,88=2/3(1);
99//99;
2/9=110/2;
3/5=1,6=6,11=1,16=1,25=1,30=1/1,2,3;
4/5=5,7=1,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=20,88=2/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
Leave Link 1 at Sat Nov 05 18:43:03 2011, MaxMem=       0 cpu:    1.0
(Enter C:\G03W\l101.exe)
----------
Untitled-1
----------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
O                   0    0.08249 0.34051 0.
H                   0 -0.74998  -0.14012 0.
H                   0    0.74462  -0.35632 0.

Using temperature  400.000 Kelvin and pressure 3.000 atmospheres.
第二段是热力学参数结果输出部分，又变成了标况,我始终想不明白怎么变成这样了。。。
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin.  Pressure 1.00000 Atm.Atom  1 has atomic number  8 and mass  15.99491
Atom  2 has atomic number  1 and mass 1.00783
Atom  3 has atomic number  1 and mass 1.00783
Molecular mass: 18.01056 amu.
Principal axes and moments of inertia in atomic units:
                        1       2       3
   EIGENVALUES --    1.82375 4.43755 6.26130
         X          1.00000 0.00000 0.00000
         Y          0.00000 1.00000 0.00000
         Z          0.00000 0.00000 1.00000
This molecule is an asymmetric top.
Rotational symmetry number  1.
Rotational temperatures (Kelvin)    47.49210 19.51838 13.83319
Rotational constants (GHZ):       989.57598 406.69750 288.23729
Zero-point vibrational energy    59041.6 (Joules/Mol)
                                 14.11127 (Kcal/Mol)
Vibrational temperatures: 2499.12  5738.59  5964.40
      (Kelvin)

Zero-point correction=                         0.022488 (Hartree/Particle)
Thermal correction to Energy=                   0.025322
Thermal correction to Enthalpy=                0.026266
Thermal correction to Gibbs Free Energy=       0.004260
Sum of electronic and zero-point Energies=          -75.962871
Sum of electronic and thermal Energies=             -75.960037
Sum of electronic and thermal Enthalpies=          -75.959093
Sum of electronic and thermal Free Energies=       -75.981099

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