WebMO Job Summary

523058: C8H18OCl(-1) E2 non-zaitsev, Transition State Optimization & - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcFC) SCRF=(PCM,Solvent=1-propanol) Geom=Connectivity FREQ
Stoichiometry C8H18ClO(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -851.192170501 Hartree
ZPE 0.243448 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -850.934394 Hartree
Enthalpy -850.933450 Hartree
Free Energy -850.991593 Hartree
Cv 49.344 cal/mol-K
Entropy 122.374 cal/mol-K
Dipole Moment 2.8348 Debye
Server batch (536111)
CPU time 12024 sec

Geometry Sequence Energies

Step Energy  
0 -851.175325485  
1 -851.189881166  
2 -851.191745633  
3 -851.192043379  
4 -851.192033226  
5 -851.192104058  
6 -851.192110532  
7 -851.192129394  
8 -851.192141548  
9 -851.192150145  
10 -851.192154528  
11 -851.192160933  
12 -851.192165013  
13 -851.192167908  
14 -851.192169232  
15 -851.192169488  
16 -851.192169667  
17 -851.192170501  
18 -851.192170501  
19 -851.192170501  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.91834 0.06398893464
b 0.34390 0.01147126923
c 0.31807 0.01060967318

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -468.6571 4102.9721
2 A 30.8441 3.5403
3 A 42.8423 3.6569
4 A 53.6175 3.8245
5 A 71.7919 20.4934
6 A 89.3677 4.7925
7 A 114.1793 5.2880
8 A 143.4750 1.3407
9 A 172.1989 6.9598
10 A 214.7485 20.9553
11 A 222.5076 2.0963
12 A 228.6895 11.8548
13 A 244.7064 0.8555
14 A 282.8313 33.6579
15 A 290.3699 17.5320
16 A 317.6169 1.6800
17 A 410.1686 1.2067
18 A 455.5814 16.0278
19 A 474.5000 84.5082
20 A 508.7621 9.0642
21 A 589.7921 0.0345
22 A 756.1814 96.0810
23 A 758.2247 3.7836
24 A 776.2509 22.7736
25 A 875.5102 12.4318
26 A 893.2929 1294.3982
27 A 899.4121 28.9019
28 A 942.9966 60.8432
29 A 1009.6955 61.3585
30 A 1025.8594 1.7768
31 A 1029.8287 3.8074
32 A 1052.5358 1402.2200
33 A 1074.8311 51.7969
34 A 1096.0367 59.0880
35 A 1116.4287 130.2370
36 A 1131.3211 54.7593
37 A 1197.1503 2.2406
38 A 1224.6273 376.8919
39 A 1282.3691 0.6849
40 A 1293.4473 21.5907
41 A 1323.7555 21.7293
42 A 1326.0214 0.9858
43 A 1334.0072 51.2996
44 A 1360.5708 473.2662
45 A 1405.6055 169.7711
46 A 1422.2360 12.3168
47 A 1424.2367 11.7629
48 A 1430.9371 51.9849
49 A 1435.3109 14.5225
50 A 1482.7619 71.0735
51 A 1487.7226 159.9602
52 A 1500.7411 4.7890
53 A 1506.9594 17.1273
54 A 1510.8242 21.5915
55 A 1518.4362 6.0412
56 A 1521.2067 16.7873
57 A 1526.2657 17.9649
58 A 1531.5844 25.9908
59 A 1535.0919 2.9283
60 A 1568.5881 32.1173
61 A 1570.2302 605.5244
62 A 2747.7491 263.8948
63 A 2769.2093 386.2768
64 A 3010.5732 14.1276
65 A 3014.0657 86.6450
66 A 3028.2884 47.9984
67 A 3035.0413 6.9693
68 A 3044.6670 65.4660
69 A 3056.0980 41.4767
70 A 3081.9289 15.5365
71 A 3086.5572 115.8882
72 A 3090.5471 21.6995
73 A 3092.2870 82.6692
74 A 3116.5581 57.5931
75 A 3123.9055 16.5055
76 A 3138.1780 27.8273
77 A 3140.4878 54.6748
78 A 3167.4852 26.6714
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905