http://www.ijms.org Frédéric Haitayan, Francis F. Muguet,   Int. J. Mol. Sci.2004, 5, 110-118
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   Ab initio study of alkyl-oxonium cations CnH2n+1OH2+,    n=1,2,3,4

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OPTIMIZATION SUMMARY


Molecule Electronic Energy ZPE Vibronic Energy Hessian
index
MethylOxonium Cation
Symmetry Cs
-115.693,615,6 0,065,870 -115.627,745,60
EthylOxonium Cation -154.889,501 0.094,880 -154,794,6210
1-PropylOxonium Cation -194.074,869 0.124,270 -194.049,4010
2-PropylOxonium Cation
C1CORINA
-194.085,307,4 0.123,094 -193.962,213,40
2-PropylOxonium Cation
Cs
-194.085,994,0 0.123,181 -193.962,813,00
1-ButylOxonium Cation -233.259,678,2 0.153,440 -233.106,238,20
2-ButylOxonium Cation
C1CORINA
-233.271,198,7 0.152,229 -233.118,969,70
2-ButylOxonium Cation
Cs
-233.271,777,0 0.152,345 -233.122,3570
IsoButylOxonium Cation
C1CORINA
-233.263,333,4 0.152,849 -233.110,484,40
IsoButylOxonium Cation
Cstype A
-233.255,231,8 0.152,864 -233.102,367,8 1
IsoButylOxonium Cation
Cs type B
-233.262,854,4 0.152,760 -233.110,094,40
IsoButylOxonium CationĀ 
Cs type C
-233.260,680,6 0.152,217 -233.108,463,6 1
TertButylOxonium Cation
CsCORINA
-233.282,026,0 0.151,089 -233.130,9370
TertButylOxonium Cation
Cs
-233.280,442,3 0.150,561 -233.129,881,3 1

Energy unit : Hartree. (1 Hartree = 27.21162 eV)





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Introduction

Methods

Initial Geometries

Geometry optimizations

Optimization Summary

Intermolecular frequency range

Whole frequency range

Discussion

Conclusion

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