WebMO Job Summary

385106: C9H9O3Cl(-2) SN2 TS para-cresolate and chloroacetate, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq
Method B3LYP
Stoichiometry C9H9ClO3(2-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -1034.45906239 Hartree
ZPE 0.157300 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1034.288161 Hartree
Enthalpy -1034.287216 Hartree
Free Energy -1034.345585 Hartree
Cv 46.888 cal/mol-K
Entropy 122.847 cal/mol-K
Dipole Moment 14.8637 Debye
Server class (386689)
CPU time 36361.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -1034.45929778  
1 -1034.46054160  
2 -1034.45768805  
3 -1034.45698033  
4 -1034.45787202  
5 -1034.45807643  
6 -1034.45820290  
7 -1034.45830136  
8 -1034.45843085  
9 -1034.45861348  
10 -1034.45882214  
11 -1034.45890896  
12 -1034.45895578  
13 -1034.45900088  
14 -1034.45901075  
15 -1034.45901659  
16 -1034.45901950  
17 -1034.45902599  
18 -1034.45904098  
19 -1034.45905527  
20 -1034.45905824  
21 -1034.45905931  
22 -1034.45905957  
23 -1034.45905959  
24 -1034.45905963  
25 -1034.45905969  
26 -1034.45905987  
27 -1034.45906020  
28 -1034.45906077  
29 -1034.45906146  
30 -1034.45906202  
31 -1034.45906229  
32 -1034.45906236  
33 -1034.45906239  
34 -1034.45906239  
35 -1034.45906239  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.34101 0.04473127873
b 0.26563 0.00886046306
c 0.26162 0.00872670386

Partial Charges

Atom Symbol Charge
1 C -0.593420  
2 C 0.858038  
3 C -0.582971  
4 C 0.362164  
5 C -0.008275  
6 O -0.510394  
7 C -0.299679  
8 C -0.493491  
9 H 0.017993  
10 H 0.036084  
11 H 0.164663  
12 H 0.035544  
13 H 0.079899  
14 H 0.090815  
15 H 0.092296  
16 C -0.230880  
17 H 0.168140  
18 H 0.156653  
19 C 0.537556  
20 O -0.608541  
21 O -0.597916  
22 Cl -0.674279  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -321.2119 1153.1464
2 A 23.9842 0.3447
3 A 27.9447 0.0631
4 A 48.1827 1.4141
5 A 67.8974 7.4468
6 A 86.4818 0.7078
7 A 108.0755 0.1052
8 A 127.1767 2.2413
9 A 148.8922 81.3813
10 A 175.1390 11.0303
11 A 202.8648 2.2720
12 A 286.4728 5.8440
13 A 320.9440 2.1603
14 A 427.3632 1.7897
15 A 431.3774 5.2260
16 A 471.3040 26.8315
17 A 491.1048 9.3351
18 A 516.1883 10.1276
19 A 628.3582 36.5429
20 A 649.3685 0.9293
21 A 705.9902 3.7897
22 A 748.7434 44.5836
23 A 766.0448 10.1686
24 A 801.6717 14.3017
25 A 837.6245 2.0594
26 A 853.2663 30.9802
27 A 879.1431 20.2803
28 A 896.1219 1.6157
29 A 902.0070 0.3838
30 A 968.3837 14.6194
31 A 985.1832 1.2882
32 A 987.8840 4.3961
33 A 1006.2078 32.5221
34 A 1047.6608 16.4618
35 A 1051.0433 154.6893
36 A 1121.8494 15.3704
37 A 1185.9643 29.0391
38 A 1217.9976 12.2634
39 A 1274.6400 11.7125
40 A 1311.7718 195.7855
41 A 1329.4364 28.6630
42 A 1373.3718 400.3003
43 A 1394.6467 3.2955
44 A 1422.5225 10.3203
45 A 1446.9482 18.2395
46 A 1475.9124 4.5642
47 A 1493.9930 6.5801
48 A 1530.8696 496.6228
49 A 1546.2820 14.8069
50 A 1621.3805 202.1542
51 A 1641.9438 644.9577
52 A 2944.9125 216.2186
53 A 2982.2386 105.7188
54 A 3032.9863 39.4139
55 A 3074.8238 103.3984
56 A 3087.3035 71.0995
57 A 3137.8436 52.3324
58 A 3142.6649 30.8308
59 A 3221.4385 16.5170
60 A 3356.6796 1.9541
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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