WebMO Job Summary

385186: C11H22 pentamethylcyclohexane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C11H22
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -432.443044916 Hartree
ZPE 0.311936 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -432.118506 Hartree
Enthalpy -432.117562 Hartree
Free Energy -432.167718 Hartree
Cv 50.738 cal/mol-K
Entropy 105.562 cal/mol-K
Dipole Moment 0.0445 Debye
Server batch (396371)
CPU time 2954.7 sec

Geometry Sequence Energies

Step Energy  
0 -432.438696152  
1 -432.442968905  
2 -432.443033591  
3 -432.443040281  
4 -432.443044402  
5 -432.443044877  
6 -432.443044916  
7 -432.443044916  
8 -432.443044916  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.46664 0.04892184446
b 0.85741 0.02860011909
c 0.71505 0.02385150063

Partial Charges

Atom Symbol Charge
1 C -0.274540  
2 C -0.068704  
3 C -0.073583  
4 C -0.265834  
5 C 0.103983  
6 C -0.070772  
7 H 0.111640  
8 C -0.462797  
9 H 0.144050  
10 H 0.145685  
11 H 0.138102  
12 C -0.458112  
13 H 0.136012  
14 H 0.145011  
15 H 0.136940  
16 C -0.455117  
17 H 0.142208  
18 H 0.135597  
19 H 0.135616  
20 H 0.122177  
21 H 0.121079  
22 H 0.115336  
23 C -0.453392  
24 H 0.143827  
25 H 0.138740  
26 H 0.136730  
27 H 0.115326  
28 C -0.453248  
29 H 0.143817  
30 H 0.138715  
31 H 0.136495  
32 H 0.126170  
33 H 0.122843  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 82.9293 0.0022
2 A 129.6387 0.0276
3 A 179.4941 0.0026
4 A 210.5097 0.0073
5 A 214.0791 0.0023
6 A 224.4201 0.0108
7 A 226.3819 0.0188
8 A 251.3079 0.0294
9 A 283.2103 0.0107
10 A 300.3941 0.0349
11 A 319.3595 0.0199
12 A 322.3727 0.0476
13 A 342.5219 0.0369
14 A 373.8983 0.0087
15 A 392.0358 0.0074
16 A 426.1808 0.0829
17 A 462.5227 0.1173
18 A 472.8578 0.0350
19 A 487.9530 0.2451
20 A 519.2318 0.6339
21 A 639.9975 0.5571
22 A 726.3589 0.4015
23 A 772.7799 0.1175
24 A 835.8291 1.5736
25 A 883.0880 0.9759
26 A 904.2958 0.7324
27 A 928.4432 0.2934
28 A 939.6213 0.0278
29 A 957.0151 0.6488
30 A 972.3134 2.4314
31 A 989.5061 1.4892
32 A 994.4619 1.9016
33 A 1022.3912 0.0869
34 A 1037.6250 0.7227
35 A 1049.5718 2.3973
36 A 1065.8787 0.8094
37 A 1079.8822 0.8225
38 A 1107.5472 2.9591
39 A 1123.7026 0.3296
40 A 1168.0995 2.1496
41 A 1181.6681 1.0358
42 A 1210.9295 3.7916
43 A 1225.2880 0.9595
44 A 1257.8490 3.6527
45 A 1264.7825 5.0370
46 A 1311.5737 1.2489
47 A 1321.6045 0.5674
48 A 1340.3288 0.1735
49 A 1351.2788 3.9210
50 A 1365.4292 3.4724
51 A 1390.0817 0.8081
52 A 1396.8588 0.0973
53 A 1411.7386 1.2714
54 A 1414.3934 0.7542
55 A 1428.6543 1.7185
56 A 1434.6222 5.1404
57 A 1440.7487 8.6286
58 A 1443.2429 3.1470
59 A 1452.1592 5.9650
60 A 1508.4761 0.2088
61 A 1517.4073 1.3568
62 A 1519.0355 0.3650
63 A 1523.9718 5.9389
64 A 1527.7556 5.3509
65 A 1530.5213 3.9168
66 A 1531.3117 7.4048
67 A 1536.3227 1.1363
68 A 1537.0801 7.1867
69 A 1537.7053 9.7796
70 A 1542.4373 2.3133
71 A 1554.5161 0.5778
72 A 2994.7534 1.0169
73 A 3003.0013 28.3628
74 A 3006.8546 10.7216
75 A 3017.3755 30.5881
76 A 3030.7441 28.3751
77 A 3036.4886 17.0902
78 A 3038.1948 72.0419
79 A 3040.4287 30.5599
80 A 3044.7899 17.8900
81 A 3050.6187 29.7458
82 A 3052.6340 23.5682
83 A 3062.3650 58.9986
84 A 3094.2490 3.6800
85 A 3097.6990 26.6296
86 A 3099.9048 47.6646
87 A 3102.4241 73.4948
88 A 3109.8854 30.3070
89 A 3113.8456 37.6105
90 A 3118.2417 55.9325
91 A 3124.7243 36.4421
92 A 3127.2908 18.3415
93 A 3128.2464 52.4302
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN