WebMO Job Summary

261990: C10H10O4 SN2 product Cs (H2O) isomer 2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)
Method B3LYP
Stoichiometry C10H10O4
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -688.199352603 Hartree
ZPE 0.184179 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -688.001801 Hartree
Enthalpy -688.000857 Hartree
Free Energy -688.057155 Hartree
Cv 47.749 cal/mol-K
Entropy 118.490 cal/mol-K
Dipole Moment 8.6145 Debye
Server class (262935)
CPU time 10336.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -688.198756604  
1 -688.199269725  
2 -688.199348386  
3 -688.199351754  
4 -688.199352603  
5 -688.199352603  
6 -688.199352603  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.32096 0.11077530176
b 0.22806 0.00760726276
c 0.21398 0.00713760451

Partial Charges

Atom Symbol Charge
1 O -0.524533  
2 C 0.870668  
3 C -0.427946  
4 O -0.428381  
5 C 0.379482  
6 C 0.053937  
7 C -0.370624  
8 C 0.604893  
9 C -0.409184  
10 C -0.376599  
11 H 0.127662  
12 H 0.119976  
13 C 0.261779  
14 O -0.501959  
15 H 0.107590  
16 H 0.125191  
17 H 0.117612  
18 O -0.423793  
19 C -0.117128  
20 H 0.152095  
21 H 0.153309  
22 H 0.153309  
23 H 0.176322  
24 H 0.176322  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 28.2840 0.1868
2 A" 31.2558 0.8828
3 A' 73.4074 0.5931
4 A" 88.9013 3.5175
5 A" 129.1966 0.2662
6 A" 135.1951 7.6877
7 A" 167.7413 14.4299
8 A' 184.9760 14.6275
9 A" 197.6418 11.0918
10 A' 209.8283 0.6404
11 A' 274.0899 30.1922
12 A" 328.5495 10.8797
13 A' 351.9543 9.5335
14 A" 432.8505 1.0469
15 A' 445.7433 1.0436
16 A' 506.3844 2.3376
17 A" 520.8688 25.9333
18 A" 611.8766 11.7489
19 A' 625.5819 27.3075
20 A' 653.5328 13.9724
21 A' 715.5887 64.2456
22 A" 734.3982 0.5597
23 A' 803.3532 6.8082
24 A" 821.7337 17.2934
25 A" 849.6569 86.5898
26 A' 862.3542 79.7842
27 A' 925.6031 8.7518
28 A" 964.5708 0.0002
29 A' 986.6739 15.1094
30 A" 990.9427 0.1286
31 A' 1021.9225 0.8187
32 A" 1035.9323 0.0443
33 A" 1036.2570 2.5583
34 A' 1088.9656 210.4465
35 A' 1135.6446 38.8202
36 A" 1168.3613 1.3990
37 A' 1181.0842 680.4745
38 A' 1204.5523 33.1256
39 A' 1227.2269 742.8794
40 A' 1240.2003 200.1222
41 A" 1271.6034 4.6939
42 A' 1278.2430 322.3630
43 A' 1333.6090 40.4459
44 A' 1343.9081 33.1569
45 A' 1420.7382 17.1135
46 A' 1429.0450 21.3206
47 A' 1457.7028 106.8498
48 A' 1471.0071 38.4176
49 A" 1477.3565 15.1638
50 A' 1478.4894 17.8678
51 A' 1484.5319 16.1124
52 A' 1539.3059 72.3718
53 A' 1598.6333 289.3228
54 A' 1631.8202 543.1640
55 A' 1706.5674 537.7861
56 A' 1771.3299 484.6414
57 A' 2920.4378 155.9861
58 A' 3029.8797 47.0364
59 A' 3061.0562 31.4606
60 A" 3072.9316 8.9818
61 A" 3138.4589 20.6706
62 A' 3169.1880 12.0313
63 A' 3169.3212 9.9282
64 A' 3184.6543 1.7778
65 A' 3197.1571 6.6006
66 A' 3215.2517 6.7799
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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