WebMO Job Summary

262432: C10H10O4 SN2 product Cs 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
Method B3LYP
Stoichiometry C10H10O4
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -688.183818683 Hartree
ZPE 0.184158 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -687.986264 Hartree
Enthalpy -687.985319 Hartree
Free Energy -688.041709 Hartree
Cv 47.745 cal/mol-K
Entropy 118.682 cal/mol-K
Dipole Moment 6.3141 Debye
Server class (263377)
CPU time 9369 sec

Geometry Sequence Energies

Step Energy (au)  
0 -688.183440730  
1 -688.183762419  
2 -688.183815868  
3 -688.183818343  
4 -688.183818683  
5 -688.183818683  
6 -688.183818683  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.32293 0.11084101389
b 0.22805 0.00760692919
c 0.21398 0.00713760451

Partial Charges

Atom Symbol Charge
1 O -0.438345  
2 C 0.796861  
3 C -0.416210  
4 O -0.397152  
5 C 0.297145  
6 C 0.156787  
7 C -0.289647  
8 C 0.602276  
9 C -0.456379  
10 C -0.389373  
11 H 0.093950  
12 H 0.092694  
13 C 0.250381  
14 O -0.414380  
15 H 0.077192  
16 H 0.124382  
17 H 0.105836  
18 O -0.419971  
19 C -0.101758  
20 H 0.136167  
21 H 0.146847  
22 H 0.146847  
23 H 0.147926  
24 H 0.147926  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 27.4313 0.0753
2 A" 32.6214 0.4203
3 A' 72.6792 0.3142
4 A" 88.8788 1.6029
5 A" 122.0676 0.0000
6 A" 129.4317 5.2102
7 A" 169.3853 6.8883
8 A' 184.4187 8.5224
9 A" 195.6076 7.3393
10 A' 208.5552 0.5674
11 A' 275.7446 17.9090
12 A" 329.0679 4.8957
13 A' 352.8425 7.0458
14 A" 433.0802 0.4164
15 A' 444.2091 0.5286
16 A' 504.7783 1.7153
17 A" 521.7307 15.6870
18 A" 609.4801 6.3958
19 A' 628.3132 11.9449
20 A' 654.9768 4.4429
21 A' 716.7078 35.9848
22 A" 732.0158 0.5749
23 A' 803.1895 6.4475
24 A" 815.2035 18.6403
25 A" 856.1323 40.8308
26 A' 863.3433 44.5489
27 A' 924.2552 7.9562
28 A" 947.6360 0.0612
29 A" 993.9858 0.0921
30 A' 998.7924 11.9001
31 A' 1025.1282 0.1355
32 A" 1028.2079 1.0062
33 A" 1037.1983 0.3223
34 A' 1104.3790 111.3514
35 A' 1134.8257 13.6195
36 A" 1172.7876 0.9072
37 A' 1183.7827 353.1341
38 A' 1204.6626 114.3146
39 A' 1220.2501 475.0477
40 A' 1234.3308 71.8668
41 A" 1261.0983 2.5509
42 A' 1286.3321 249.0976
43 A' 1331.9667 21.5416
44 A' 1345.6255 41.9904
45 A' 1414.1242 15.8970
46 A' 1422.2901 12.2378
47 A' 1459.2925 43.9015
48 A' 1473.0313 20.3671
49 A' 1484.1690 28.3597
50 A" 1484.6201 10.1272
51 A' 1497.0564 12.0877
52 A' 1541.4394 54.8577
53 A' 1605.9906 101.2161
54 A' 1642.8517 263.8864
55 A' 1754.3130 325.0542
56 A' 1821.4068 233.8756
57 A' 2876.1684 121.0460
58 A' 3011.1286 34.9713
59 A" 3049.0280 9.9788
60 A' 3055.6948 30.0131
61 A" 3129.2094 13.9152
62 A' 3158.6830 7.2198
63 A' 3159.5837 10.8186
64 A' 3185.2242 0.1606
65 A' 3198.0243 2.0644
66 A' 3205.6381 8.7338
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

"WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL