WebMO Job Summary

261989: C10H10O4 SN2 product Cs (H2O) isomer 1, 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 -688.199085988 Hartree
ZPE 0.184129 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -688.001554 Hartree
Enthalpy -688.000610 Hartree
Free Energy -688.057001 Hartree
Cv 47.782 cal/mol-K
Entropy 118.685 cal/mol-K
Dipole Moment 5.7175 Debye
Server class (262934)
CPU time 9654.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -688.198725220  
1 -688.199026815  
2 -688.199083221  
3 -688.199085988  
4 -688.199085988  
5 -688.199085988  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.92132 0.09744474626
b 0.23224 0.00774669255
c 0.21573 0.00719597823

Partial Charges

Atom Symbol Charge
1 O -0.523976  
2 C 0.849943  
3 C -0.417668  
4 O -0.429034  
5 C 0.394258  
6 C 0.051055  
7 C -0.655443  
8 C 0.659434  
9 C -0.232209  
10 C -0.281231  
11 H 0.127661  
12 H 0.124449  
13 C 0.216094  
14 O -0.498165  
15 H 0.106823  
16 H 0.121026  
17 H 0.117618  
18 O -0.424418  
19 C -0.117659  
20 H 0.152184  
21 H 0.153197  
22 H 0.153197  
23 H 0.176432  
24 H 0.176432  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 30.6566 0.6706
2 A" 31.5360 4.8809
3 A' 71.1186 4.4489
4 A" 91.1952 1.5923
5 A" 118.7192 16.2152
6 A" 132.1499 1.7024
7 A" 164.6579 15.2050
8 A' 173.4750 7.7343
9 A" 198.4198 6.4023
10 A' 240.0900 9.5266
11 A' 260.0193 4.7520
12 A" 325.8966 10.0583
13 A' 341.2954 27.6882
14 A" 429.5669 1.4281
15 A' 452.4256 0.8762
16 A' 511.4853 5.4541
17 A" 519.6992 26.4797
18 A" 611.9669 12.1843
19 A' 618.6882 44.4271
20 A' 648.6925 3.0537
21 A' 713.9461 54.8266
22 A" 734.5951 0.6036
23 A' 811.8631 22.1825
24 A" 824.0593 4.1762
25 A" 846.9881 98.4089
26 A' 862.2413 72.9367
27 A' 924.6980 7.7689
28 A" 970.5570 0.0474
29 A" 985.4355 0.0395
30 A' 987.0018 12.9588
31 A' 1022.3760 0.0930
32 A" 1037.1187 0.0699
33 A" 1037.8087 2.5534
34 A' 1088.9288 195.9119
35 A' 1139.1423 32.6946
36 A" 1168.3537 1.2660
37 A' 1174.3121 635.0176
38 A' 1204.1494 59.6859
39 A' 1226.1581 764.8861
40 A' 1238.6531 129.3949
41 A" 1270.1472 4.5823
42 A' 1283.2666 351.5771
43 A' 1334.2041 69.5208
44 A' 1338.6427 131.6963
45 A' 1421.3173 7.3518
46 A' 1426.7405 15.6523
47 A' 1459.6398 9.0419
48 A' 1470.7218 61.9217
49 A' 1476.0532 52.0091
50 A" 1476.8261 15.0913
51 A' 1484.8055 16.5806
52 A' 1540.5720 83.8791
53 A' 1602.3698 49.5288
54 A' 1625.3673 764.6096
55 A' 1708.4513 506.1631
56 A' 1771.1706 480.4839
57 A' 2922.6376 163.5188
58 A' 3029.9127 44.9041
59 A' 3061.2427 31.4582
60 A" 3073.3979 8.3780
61 A" 3138.7338 20.3714
62 A' 3168.9901 12.9198
63 A' 3170.1501 8.0137
64 A' 3188.0394 2.5729
65 A' 3195.8073 5.7458
66 A' 3214.0899 7.0438
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.