WebMO Job Summary

350783: Trifluoroacetic acid, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C2HF3O2
Symmetry CS
Basis 6-31G(d)
RHF Energy -524.375428896 Hartree
MP2 Energy -525.49171830295 Hartree
ZPE 0.039141 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -525.446329 Hartree
Enthalpy -525.445385 Hartree
Free Energy -525.484798 Hartree
Cv 20.797 cal/mol-K
Entropy 82.952 cal/mol-K
Dipole Moment 2.7190 Debye
Server batch (360119)
CPU time 462 sec

Geometry Sequence Energies

Step Energy  
0 -524.239143927  
1 -524.319217652  
2 -524.378196794  
3 -524.374733939  
4 -524.375267338  
5 -524.375428896  
6 -524.375428896  
7 -524.375428896  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.78981 0.12641445436
b 2.50559 0.08357748613
c 2.06656 0.06893302166

Partial Charges

Atom Symbol Charge
1 C 1.119929  
2 C 0.695686  
3 O -0.695988  
4 H 0.516836  
5 O -0.557791  
6 F -0.361186  
7 F -0.356301  
8 F -0.361186  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 11.6518 2.0006
2 A" 240.5581 0.1491
3 A' 242.3352 1.9243
4 A' 396.6857 3.8009
5 A' 425.6453 0.1718
6 A" 500.0973 1.4469
7 A' 592.0679 15.5260
8 A" 605.5223 170.8628
9 A' 659.5346 104.6165
10 A" 783.4235 47.7446
11 A' 806.2327 8.1778
12 A' 1160.3400 435.6959
13 A" 1219.4671 366.9443
14 A' 1241.8573 362.3834
15 A' 1287.8092 113.6078
16 A' 1484.4966 60.6399
17 A' 1862.5620 321.3026
18 A' 3660.6127 181.3279
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY