WebMO Job Summary

385137: C9H9O3Cl(-2) SN2 TS para-cresolate and chloroacetate (water, 100, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcall,verytight) SCRF=(PCM,Solvent=Water) int=grid=ultrafine temperature=373
Method B3LYP
Stoichiometry C9H9ClO3(2-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -1034.73682311 Hartree
ZPE 0.158607 Hartree
Conditions 373.000K, 1.00000 atm
Internal Energy -1034.558777 Hartree
Enthalpy -1034.557596 Hartree
Free Energy -1034.637534 Hartree
Cv 55.247 cal/mol-K
Entropy 134.483 cal/mol-K
Dipole Moment 20.7684 Debye
Server class (386720)
CPU time 573480.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -1034.73670757  
1 -1034.73572900  
2 -1034.73593070  
3 -1034.73562051  
4 -1034.73620976  
5 -1034.73678048  
6 -1034.73639505  
7 -1034.73616971  
8 -1034.73653982  
9 -1034.73675763  
10 -1034.73678867  
11 -1034.73680311  
12 -1034.73680344  
13 -1034.73680409  
14 -1034.73680736  
15 -1034.73629512  
16 -1034.73658714  
17 -1034.73641792  
18 -1034.73622527  
19 -1034.73622430  
20 -1034.73673358  
21 -1034.73624441  
22 -1034.73673402  
23 -1034.73679472  
24 -1034.73680319  
25 -1034.73680346  
26 -1034.73680412  
27 -1034.73682149  
28 -1034.73610104  
29 -1034.73642496  
30 -1034.73648144  
31 -1034.73615791  
32 -1034.73421413  
33 -1034.73544755  
34 -1034.73545501  
35 -1034.73559959  
36 -1034.73663550  
37 -1034.73678269  
38 -1034.73680224  
39 -1034.73680358  
40 -1034.73680404  
41 -1034.73680683  
42 -1034.73630185  
43 -1034.73658804  
44 -1034.73642913  
45 -1034.73660460  
46 -1034.73637081  
47 -1034.73659123  
48 -1034.73550081  
49 -1034.73594964  
50 -1034.73637636  
51 -1034.73626724  
52 -1034.73679891  
53 -1034.73683069  
54 -1034.73682671  
55 -1034.73682465  
56 -1034.73682378  
57 -1034.73682340  
58 -1034.73682323  
59 -1034.73682316  
60 -1034.73682313  
61 -1034.73682312  
62 -1034.73682311  
63 -1034.73682311  
64 -1034.73682311  
65 -1034.73682311  
66 -1034.73682311  
67 -1034.73682311  
68 -1034.73682311  
69 -1034.73682311  
70 -1034.73682311  
71 -1034.73682311  
72 -1034.73682311  
73 -1034.73682311  
74 -1034.73682311  
75 -1034.73682311  
76 -1034.73682311  
77 -1034.73682311  
78 -1034.73682311  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.30138 0.04340936422
b 0.29297 0.00977242730
c 0.26194 0.00873737791

Partial Charges

Atom Symbol Charge
1 C -0.530534  
2 C 0.778735  
3 C -0.487472  
4 C -0.008189  
5 C 0.111654  
6 O -0.701472  
7 C -0.037358  
8 C -0.528915  
9 H 0.084188  
10 H 0.079580  
11 H 0.088034  
12 H 0.084457  
13 H 0.122060  
14 H 0.129461  
15 H 0.119458  
16 C -0.161427  
17 H 0.169219  
18 H 0.177180  
19 C 0.433837  
20 O -0.715886  
21 O -0.710351  
22 Cl -0.496258  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -426.1018 2262.4032
2 A 20.4582 0.4692
3 A 25.7699 1.3628
4 A 33.5687 3.8221
5 A 49.2700 1.6666
6 A 116.8689 0.2791
7 A 119.6356 11.3261
8 A 138.2321 3.0384
9 A 166.2185 16.2243
10 A 184.7286 2.3076
11 A 227.3486 12.3354
12 A 316.0417 1.9157
13 A 336.8779 10.1454
14 A 431.0088 0.0645
15 A 450.7536 10.4783
16 A 468.0959 21.5707
17 A 475.8745 17.4763
18 A 532.5631 24.5730
19 A 645.6111 72.5086
20 A 652.3645 0.7011
21 A 727.2112 6.9493
22 A 752.6120 59.6876
23 A 772.9802 0.3885
24 A 815.7117 0.1982
25 A 842.9522 77.5597
26 A 848.9666 18.1867
27 A 922.4594 34.2921
28 A 936.0204 7.6079
29 A 941.7495 1.9883
30 A 960.3593 0.1391
31 A 998.0170 6.4007
32 A 1000.0945 18.5222
33 A 1010.9667 29.0112
34 A 1059.8454 26.6354
35 A 1079.8136 175.9970
36 A 1121.1796 29.0815
37 A 1183.2124 46.3865
38 A 1223.7447 10.6873
39 A 1265.4406 10.7205
40 A 1306.9949 975.5577
41 A 1327.1593 16.4508
42 A 1342.7353 222.0864
43 A 1408.8628 3.1598
44 A 1433.1742 5.3788
45 A 1442.6469 97.5860
46 A 1476.6286 8.7479
47 A 1485.0397 6.0810
48 A 1514.4715 523.1697
49 A 1563.6012 22.0511
50 A 1577.6156 1103.2216
51 A 1626.8921 132.1459
52 A 3001.1568 115.5466
53 A 3050.1240 43.1253
54 A 3081.2324 37.6377
55 A 3126.5802 31.5388
56 A 3127.6493 70.4476
57 A 3152.5344 80.7678
58 A 3156.4165 11.7858
59 A 3217.0433 6.9563
60 A 3347.0467 0.7320
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT