WebMO Job Summary

395878: C5H11Cl 1-chloropentane (water), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ SCRF=(PCM,Solvent=Water)
Method B3LYP
Stoichiometry C5H11Cl
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -657.485775217 Hartree
ZPE 0.151330 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -657.326385 Hartree
Enthalpy -657.325440 Hartree
Free Energy -657.367649 Hartree
Cv 27.263 cal/mol-K
Entropy 88.835 cal/mol-K
Dipole Moment 3.0901 Debye
Server class (397451)
CPU time 1937.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -657.481235947  
1 -657.485001386  
2 -657.485713987  
3 -657.485765779  
4 -657.485775217  
5 -657.485775217  
6 -657.485775217  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 14.99901 0.50031311995
b 0.78335 0.02612974340
c 0.76202 0.02541825118

Partial Charges

Atom Symbol Charge
1 C -0.556987  
2 C -0.065687  
3 C -0.224437  
4 C 0.018178  
5 C -0.514824  
6 Cl -0.027799  
7 H 0.164400  
8 H 0.164400  
9 H 0.124511  
10 H 0.124511  
11 H 0.113652  
12 H 0.113652  
13 H 0.105415  
14 H 0.105415  
15 H 0.118917  
16 H 0.118340  
17 H 0.118340  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 65.0989 2.3575
2 A" 100.3720 0.4877
3 A' 115.4333 2.1321
4 A" 149.2796 0.8939
5 A" 243.5004 0.0067
6 A' 256.4869 3.4002
7 A' 341.0506 1.7705
8 A' 447.6970 7.6052
9 A' 688.8551 98.0061
10 A" 739.9040 9.1958
11 A" 765.0358 0.2121
12 A" 845.8181 1.5529
13 A' 902.7434 2.5309
14 A" 973.5399 0.0640
15 A' 1012.2305 0.0783
16 A' 1047.3880 12.3083
17 A' 1059.8637 1.2354
18 A" 1104.1510 0.7326
19 A' 1129.9921 3.2462
20 A" 1223.1893 0.0259
21 A' 1255.7060 16.6542
22 A" 1290.0632 0.0948
23 A' 1315.9138 23.0793
24 A" 1326.1853 0.1348
25 A" 1335.4968 0.3854
26 A' 1367.4040 20.3275
27 A' 1397.1568 0.1951
28 A' 1407.4358 2.8998
29 A' 1475.7979 1.6171
30 A' 1478.5336 0.9023
31 A' 1485.7209 2.6102
32 A" 1488.5443 10.4259
33 A' 1497.7021 0.0727
34 A' 1508.7510 18.6613
35 A' 3001.5144 5.2773
36 A' 3009.5355 70.7071
37 A' 3016.7995 64.6542
38 A" 3021.2441 0.2848
39 A' 3030.0851 50.3988
40 A" 3041.4820 32.5133
41 A" 3068.3107 29.3134
42 A" 3074.5274 139.2772
43 A' 3080.1367 66.0725
44 A' 3090.1189 28.7958
45 A" 3150.1873 14.7727
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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