WebMO Job Summary

199659: C6H14O diisopropyl ether, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C6H14O
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -312.397280147 Hartree
ZPE 0.191328 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -312.196492 Hartree
Enthalpy -312.195548 Hartree
Free Energy -312.239138 Hartree
Cv 34.196 cal/mol-K
Entropy 91.742 cal/mol-K
Dipole Moment 1.2720 Debye
Server class (200709)
CPU time 2383.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -312.382797493  
1 -312.392838711  
2 -312.395713516  
3 -312.396489592  
4 -312.396905547  
5 -312.395322531  
6 -312.397147657  
7 -312.397262014  
8 -312.397278974  
9 -312.397280082  
10 -312.397280147  
11 -312.397280147  
12 -312.397280147  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.08126 0.13613617992
b 1.53636 0.05124745333
c 1.36647 0.04558053292

Partial Charges

Atom Symbol Charge
1 C 0.086894  
2 C -0.392011  
3 H 0.120437  
4 H 0.126222  
5 H 0.115484  
6 C -0.340969  
7 H 0.108039  
8 H 0.117228  
9 H 0.124207  
10 O -0.256664  
11 C 0.086894  
12 C -0.392011  
13 H 0.120437  
14 H 0.126222  
15 H 0.115484  
16 C -0.340969  
17 H 0.108039  
18 H 0.117228  
19 H 0.124207  
20 H 0.062800  
21 H 0.062800  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 53.5677 0.0038
2 B 83.1246 1.9873
3 A 190.9797 0.6520
4 B 213.3863 0.0321
5 A 214.0412 0.0013
6 B 249.9737 0.0591
7 A 260.0193 0.0020
8 A 299.0642 0.3080
9 B 386.7496 0.1029
10 A 405.4129 1.3654
11 B 427.7293 7.5925
12 A 487.5723 0.0143
13 B 508.7137 2.2422
14 A 799.2715 3.1240
15 B 848.4812 0.7184
16 A 905.5106 7.3718
17 A 929.7841 0.0250
18 B 930.3278 0.1658
19 B 940.2278 0.3651
20 A 945.8497 0.5909
21 B 1028.7585 106.4491
22 B 1126.2710 98.0300
23 B 1138.3844 36.3756
24 A 1143.2287 0.0020
25 A 1177.9005 12.9946
26 B 1191.2775 47.8945
27 A 1214.0718 3.1660
28 B 1353.7573 38.1359
29 B 1362.4156 11.9846
30 A 1369.7204 4.3882
31 A 1394.9361 4.0716
32 B 1401.2672 27.5525
33 A 1407.0280 3.6694
34 B 1416.2729 27.2788
35 A 1418.9438 5.1460
36 B 1480.5230 4.3362
37 A 1481.4116 0.0141
38 B 1485.3958 0.6230
39 A 1487.1312 0.3613
40 B 1494.6711 1.8093
41 A 1496.0146 7.3907
42 B 1508.2213 3.0468
43 A 1508.7522 11.7046
44 B 2974.8021 19.2140
45 A 2984.1521 35.8999
46 A 3023.8784 11.7894
47 B 3023.9070 33.6666
48 B 3030.3460 34.2333
49 A 3030.8926 3.1999
50 A 3084.9290 0.2301
51 B 3085.0762 22.0339
52 A 3091.3739 0.0057
53 B 3091.4976 47.5987
54 B 3095.1315 18.5791
55 A 3096.9151 86.7918
56 A 3101.8842 0.0075
57 B 3102.1876 56.3282
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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