1. Buen titulo…
Suspenso!

3. *********************************************
Gaussian 03: x86-Win32-G03RevB.03 4-May-2003
19-Jun-2004
%Chk=vinylideneTSNew.chk
Default route: MaxDisk=2000MB
# B3LYP/6-31G(d) Opt=QST2 Freq

4. VinylideneTS, see JACS 114, 6133 (1992)
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1 C C H H
Product C C H H

5. Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES
RMS Force YES
Maximum Displacement YES
RMS Displacement YES
Predicted change in Energy= D-07
Optimization completed.
-- Stationary point found.
! Optimized Parameters !
! (Angstroms and Degrees) !
! Name Definition TS Reactant Product Derivative Info !
! R1 R(1,2) DE/DX = !
! R2 R(2,3) DE/DX = !
! R3 R(2,4) DE/DX = !
! R4 R(1,3) DE/DX = !
! A1 A(1,2,3) DE/DX = !
! A2 A(1,2,4) DE/DX = !
! A3 A(3,2,4) DE/DX =

6. MUD THROWN IS GROUND LOST -- FROM A TEA BAG
Job cpu time: 0 days 0 hours 3 minutes 18.0 seconds.
File lengths (MBytes): RWF= Int= D2E= Chk= Scr=
Normal termination of Gaussian 03 at Sat Jun 19 09:42:
Link1: Proceeding to internal job step number 2.
#N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq

7. ****** 1 imaginary frequencies (negative Signs) ******
Diagonal vibrational polarizability:
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
A A A
Frequencies
Red. masses
Frc consts
IR Inten
Atom AN X Y Z X Y Z X Y Z

8. Vibrational temperatures: 828.53 1327.02 2682.94 3604.69 4880.73
(Kelvin)
Zero-point correction= (Hartree/Particle)
Thermal correction to Energy=
Thermal correction to Enthalpy=
Thermal correction to Gibbs Free Energy=
Sum of electronic and zero-point Energies=
Sum of electronic and thermal Energies=
Sum of electronic and thermal Enthalpies=
Sum of electronic and thermal Free Energies=
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total
Electronic
Translational
Rotational
Vibrational
Vibration

9. REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE.
Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds.
File lengths (MBytes): RWF= Int= D2E= Chk= Scr=
Normal termination of Gaussian 03 at Sat Jun 19 09:42:
Entering Link 1 = D:\G03W\l1.exe PID=

10. Gaussian 03: x86-Win32-G03RevB.03 4-May-2003 19-Jun-2004
*********************************************
%Chk=vinylideneTSNew.chk
Default route: MaxDisk=2000MB
# B3LYP/6-31G(d) IRC=RCFC Geom=AllCheck Guess=Read

11. Summary of reaction path following:
(Int. Coord: Angstroms, and Degrees)
ENERGY RX.COORD X Y Z1

12. SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN.
Job cpu time: 0 days 0 hours 4 minutes 47.0 seconds.
File lengths (MBytes): RWF= Int= D2E= Chk= Scr=
Normal termination of Gaussian 03 at Sat Jun 19 09:47:

13. Transition state formation
Vinylidene ---> Transition state --> Acetylene (see JACS 114, 6133, 1992)
B3LYP/6-31G(d)
Vinylidene(M=1)
Transition state
Acetylene
epsilon0
epsilonZPE
Etotal
Hcorr
Gcorr
epsilon0+epsilonZPE
epsilon0+Etotal
epsilon0+Hcorr
epsilon0+Gcorr
deltaHrxn=
4.71
-44.50
deltaGrxn=
5.05
-43.42
Transition state formation
Acetylene formation
M=1