WebMO Job Summary

225179: C9H10O2Cl(-1) benzylchloride acetate SN2 TS, 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) SCRF=(PCM,Solvent=Acetonitrile) FREQ
Method B3LYP
Stoichiometry C9H10ClO2(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -959.968246225 Hartree
ZPE 0.167361 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -959.788073 Hartree
Enthalpy -959.787129 Hartree
Free Energy -959.844075 Hartree
Cv 43.633 cal/mol-K
Entropy 119.854 cal/mol-K
Dipole Moment 10.7959 Debye
Server class (226183)
CPU time 5921 sec

Geometry Sequence Energies

Step Energy (au)  
0 -959.968246225  
1 -959.968246225  
2 -959.968246225  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.83619 0.02789229608
b 0.50987 0.01700743252
c 0.37136 0.01238723624

Partial Charges

Atom Symbol Charge
1 C -0.658126  
2 O -0.565927  
3 C 0.702497  
4 O -0.678526  
5 C -0.551235  
6 H 0.122802  
7 H 0.127218  
8 H 0.133598  
9 C 2.001598  
10 C -0.745251  
11 C -0.209795  
12 C -0.098972  
13 C -0.162403  
14 C -0.611056  
15 H 0.107451  
16 H 0.108780  
17 H 0.109556  
18 H 0.108907  
19 H 0.110624  
20 H 0.167871  
21 H 0.212093  
22 Cl -0.731703  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -337.5991 1360.3474
2 A 28.0186 3.0671
3 A 30.9010 6.2451
4 A 42.4349 1.1333
5 A 55.7618 1.1211
6 A 77.1737 2.9770
7 A 81.2791 2.6908
8 A 126.6800 72.8068
9 A 155.3429 6.6499
10 A 173.0905 16.7443
11 A 263.9344 59.3890
12 A 385.2381 9.2195
13 A 415.6766 0.0142
14 A 458.4686 8.9754
15 A 516.9051 85.5833
16 A 536.2522 73.6834
17 A 619.3461 25.6200
18 A 635.1472 1.0354
19 A 644.2877 44.9377
20 A 703.4241 67.8973
21 A 781.4532 26.0112
22 A 830.2618 33.8117
23 A 853.9939 0.0003
24 A 903.4331 3.8092
25 A 914.6140 13.2001
26 A 942.8656 2.3567
27 A 989.8742 0.4840
28 A 993.9376 4.1853
29 A 1011.2566 0.4053
30 A 1016.3993 31.1900
31 A 1018.4774 1.1731
32 A 1045.4412 5.7853
33 A 1050.8304 126.9114
34 A 1054.5610 8.4236
35 A 1112.5457 6.8414
36 A 1179.7798 0.5336
37 A 1197.4812 8.6618
38 A 1258.0489 150.4302
39 A 1330.7720 3.3373
40 A 1351.2786 306.3865
41 A 1363.7872 1.1844
42 A 1376.4089 273.4436
43 A 1457.3418 77.3578
44 A 1472.0734 14.7869
45 A 1484.6575 29.7392
46 A 1488.1962 10.4463
47 A 1530.0119 17.7035
48 A 1555.9681 1035.5445
49 A 1614.7644 0.1878
50 A 1634.7840 19.1540
51 A 3030.8630 30.5026
52 A 3091.5391 27.5588
53 A 3118.2172 35.5822
54 A 3164.7443 2.1491
55 A 3169.4603 0.2489
56 A 3176.3238 14.3686
57 A 3183.3202 39.9408
58 A 3191.1922 18.5837
59 A 3225.9156 24.4370
60 A 3346.5522 21.6791
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI