WebMO Job Summary

199221: C7H11O(-1) methylcyclohexane enolate intermediate 1, 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 C7H11O(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -348.719368059 Hartree
ZPE 0.162462 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -348.548923 Hartree
Enthalpy -348.547978 Hartree
Free Energy -348.589037 Hartree
Cv 30.277 cal/mol-K
Entropy 86.414 cal/mol-K
Dipole Moment 5.8068 Debye
Server class (200284)
CPU time 5884.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -348.685688255  
1 -348.712120223  
2 -348.717242589  
3 -348.719118813  
4 -348.719328462  
5 -348.719356356  
6 -348.719364272  
7 -348.719367346  
8 -348.719368059  
9 -348.719368059  
10 -348.719368059  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.84537 0.09491132696
b 2.02009 0.06738294931
c 1.25158 0.04174821503

Partial Charges

Atom Symbol Charge
1 C -0.395899  
2 C -0.223391  
3 C -0.132756  
4 C -0.113201  
5 C -0.312319  
6 C 0.669995  
7 C -0.542522  
8 H 0.058607  
9 H 0.061507  
10 H 0.133857  
11 O -0.723089  
12 H 0.074898  
13 H 0.081658  
14 H 0.069522  
15 H 0.053227  
16 H 0.072177  
17 H 0.054748  
18 H 0.055696  
19 H 0.057284  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 122.3509 0.3118
2 A 133.2403 2.9718
3 A 164.1815 0.5294
4 A 253.2427 3.1071
5 A 291.5315 5.8474
6 A 311.2053 1.5925
7 A 390.8446 3.3779
8 A 460.7603 8.8349
9 A 488.5174 3.5949
10 A 576.7017 0.9401
11 A 632.4046 9.6421
12 A 677.5907 2.6546
13 A 833.3782 1.7301
14 A 864.2392 0.1977
15 A 878.3673 1.4724
16 A 922.6500 0.4404
17 A 944.8304 9.1475
18 A 1001.5884 11.6503
19 A 1042.6791 2.2930
20 A 1063.1752 2.3846
21 A 1084.5727 1.0524
22 A 1105.0590 10.1699
23 A 1144.1406 8.1685
24 A 1161.5589 18.2734
25 A 1220.9139 18.6343
26 A 1252.3930 7.9968
27 A 1267.9808 20.5337
28 A 1317.8064 11.0310
29 A 1343.4235 23.6128
30 A 1358.8261 47.6602
31 A 1360.3650 1.6819
32 A 1367.3256 38.0405
33 A 1399.9606 106.6807
34 A 1463.8163 23.0798
35 A 1477.1267 42.2359
36 A 1479.1123 7.4783
37 A 1479.8796 2.9634
38 A 1482.2835 22.0306
39 A 1496.9061 15.7305
40 A 1595.5902 418.6658
41 A 2781.7782 312.6126
42 A 2868.5064 183.5765
43 A 2882.6814 89.9953
44 A 2890.2436 411.8602
45 A 2951.0191 57.8390
46 A 2963.3641 90.0728
47 A 2973.2156 137.5050
48 A 2985.4665 89.9610
49 A 3005.2438 133.2209
50 A 3022.5016 84.8178
51 A 3075.8769 18.4185
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11