******************************************************************************** VIRTUAL KINETIC LABORATORY Version 1.0 (Dec., 2001) Cite this work as: Shaowen Zhang, Thanh N. Truong, VKLab version 1.0, University of Utah, 2001 ******************************************************************************** DATE: Tue Aug 29 11:10:48 MDT 2006 -------------------------------------------------------------------------------- Reactant: ENOL Coordinates (Angstrom) Atom X Y Z C 0.0000 0.4364 0.0000 H -0.1444 1.5122 0.0000 C 1.2060 -0.1146 0.0000 H 1.3461 -1.1919 0.0000 H 2.0871 0.5134 0.0000 O -1.1863 -0.2021 0.0000 H -1.0345 -1.1479 0.0000 Moment of Inertia (AMU): 29.4460 169.0648 198.5108 Frequencies (cm**-1): 484 504 744 868 997 1046 1180 1366 1402 1482 1794 3239 3292 3350 3939 Zero-Point Energy (au): 0.0585360 Energies (au): -153.7294221 Spin Multiplicity: 1 -------------------------------------------------------------------------------- Transition State: ENOL-KETO TS Coordinates (Angstrom) Atom X Y Z C -1.0988 -0.1804 -0.0533 H -2.0080 0.2839 -0.4274 H -1.2593 -0.7892 0.8399 H 0.1125 -1.0158 -0.3232 C 0.1172 0.5293 0.0457 H 0.3135 1.6021 0.1287 O 1.0913 -0.2718 -0.0216 Moment of Inertia (AMU): 36.8862 144.2438 173.4613 Frequencies (cm**-1): 561 665 825 1011 1107 1191 1234 1348 1501 1644 2002 3179 3214 3277 Imaginary Frequency (cm**-1): -2322i Zero-Point Energy (au): 0.0518626 Energies (au): -153.6288890 Spin Multiplicity: 1 ------------------------- Reaction Energetics (kcal/mol) ----------------------- Classical Forward Barrier 63.085 Zero-point Energy Corrected Forward Barrier 58.898 ************************ RRKM Thermal Calculations ************************ --------------- Forward Rate Constants [Second**(-1)] ---------------- T(K) RRKM(T) 300 2.164E-31 400 1.738E-20 500 6.533E-14 600 1.632E-09 700 2.298E-06 800 5.331E-04 900 3.712E-02 1000 1.112E+00 1100 1.803E+01 1200 1.844E+02 1300 1.322E+03 1400 7.172E+03 1500 3.111E+04 1600 1.125E+05 1700 3.504E+05 1800 9.626E+05 1900 2.380E+06 2000 5.380E+06 2100 1.126E+07 2200 2.205E+07 2300 4.075E+07 2400 7.158E+07 2500 1.202E+08 2600 1.941E+08 2700 3.026E+08 2800 4.571E+08 2900 6.712E+08 3000 9.608E+08 ------------ Arrhenius parameters { k(T)=A*(T**n)*EXP[-Ea/RT] } ------------ A n Ea/R RRKMT 3.45597E+11 0.51943 3.00573E+04 Normal termination