WebMO Job Summary

379180: C2H4O2 trichloroacetic acid Cs, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C2HCl3O2
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -1607.8281294 Hartree
ZPE 0.033551 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1607.787162 Hartree
Enthalpy -1607.786218 Hartree
Free Energy -1607.828234 Hartree
Cv 24.534 cal/mol-K
Entropy 88.430 cal/mol-K
Dipole Moment 1.9393 Debye
Server batch (390364)
CPU time 291.3 sec

Geometry Sequence Energies

Step Energy  
0 -1607.82548080  
1 -1607.82779021  
2 -1607.82810311  
3 -1607.82812840  
4 -1607.82812940  
5 -1607.82812940  
6 -1607.82812940  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.48221 0.04944120375
b 1.36886 0.04566025474
c 1.24520 0.04153540113

Partial Charges

Atom Symbol Charge
1 C -0.359755  
2 C 0.623661  
3 O -0.396395  
4 O -0.526767  
5 H 0.432388  
6 Cl 0.067321  
7 Cl 0.092226  
8 Cl 0.067321  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 36.9696 1.4402
2 A" 185.4001 0.0789
3 A' 190.5063 1.0858
4 A' 270.6638 0.4143
5 A" 280.5543 0.3235
6 A' 291.3317 0.0733
7 A' 414.9213 0.5282
8 A' 428.3646 1.8347
9 A" 561.7468 21.4204
10 A' 651.8290 100.2578
11 A" 689.0693 247.2814
12 A" 823.1329 40.9778
13 A' 826.1636 189.1689
14 A' 938.9038 11.5833
15 A' 1188.4722 197.5836
16 A' 1380.9175 45.4404
17 A' 1872.9779 232.6839
18 A' 3695.1978 89.0975
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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