WebMO Job Summary

262352: C12H15(+1) 1-phenyl-cyclohexyl cation Cs, 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 C12H15(1+)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -466.186803124 Hartree
ZPE 0.239293 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -465.937234 Hartree
Enthalpy -465.936290 Hartree
Free Energy -465.984872 Hartree
Cv 41.460 cal/mol-K
Entropy 102.248 cal/mol-K
Dipole Moment 1.0892 Debye
Server class (263297)
CPU time 6181.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -466.186803006  
1 -466.186803124  
2 -466.186803124  
3 -466.186803124  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.20579 0.07357723455
b 0.56563 0.01886738592
c 0.48395 0.01614283439

Partial Charges

Atom Symbol Charge
1 C -0.292748  
2 C 0.963302  
3 C 0.138878  
4 C -0.159189  
5 C -0.300471  
6 C 0.058535  
7 C -0.300471  
8 C -0.159189  
9 H 0.118931  
10 H 0.132574  
11 H 0.144236  
12 H 0.132574  
13 H 0.118931  
14 C -0.292748  
15 C -0.291668  
16 C -0.196666  
17 C -0.291668  
18 H 0.138681  
19 H 0.150701  
20 H 0.151555  
21 H 0.136794  
22 H 0.138681  
23 H 0.150701  
24 H 0.173729  
25 H 0.131143  
26 H 0.131143  
27 H 0.173729  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 15.7134 0.0620
2 A' 49.9222 1.3676
3 A" 137.6472 0.0060
4 A' 154.8573 1.1852
5 A" 264.3642 0.0068
6 A' 283.7307 0.1563
7 A' 376.4742 5.8565
8 A" 383.2798 0.1230
9 A" 416.6173 0.1775
10 A' 429.5285 1.3257
11 A" 452.9980 0.8541
12 A' 509.5691 3.0386
13 A' 538.8757 2.9309
14 A" 621.8060 2.0163
15 A' 655.3185 29.2640
16 A' 687.3013 7.1365
17 A' 741.0929 35.1783
18 A" 781.5829 5.2224
19 A' 801.0702 47.2463
20 A' 820.1314 5.3982
21 A" 832.9320 0.1174
22 A" 861.4849 0.0429
23 A' 879.8071 10.9940
24 A' 934.1513 2.4655
25 A" 936.7192 0.2259
26 A' 975.6384 33.4986
27 A' 990.7133 56.2166
28 A" 1004.6291 0.0293
29 A' 1012.1911 34.3568
30 A' 1022.5396 3.3557
31 A' 1039.7368 0.8648
32 A' 1042.7207 0.5227
33 A" 1058.4956 9.8464
34 A" 1090.2039 0.6423
35 A" 1109.4257 17.6935
36 A' 1115.5146 54.7018
37 A" 1128.7835 0.1259
38 A" 1203.4295 4.0357
39 A' 1227.1835 47.6487
40 A' 1233.1434 90.1088
41 A" 1252.3018 1.7670
42 A' 1258.1695 7.0751
43 A" 1274.0363 4.5940
44 A" 1301.6027 3.6283
45 A' 1310.8076 38.1282
46 A" 1339.6684 1.1518
47 A' 1362.3868 237.5383
48 A" 1375.3830 1.6355
49 A" 1387.4401 17.2258
50 A" 1391.1616 0.4367
51 A' 1440.0210 282.2546
52 A" 1483.0692 19.7827
53 A' 1488.1063 4.3766
54 A" 1491.0009 0.0020
55 A" 1495.7881 35.6222
56 A' 1502.0789 21.3293
57 A' 1508.2027 2.3691
58 A' 1551.7484 66.4894
59 A" 1590.4673 0.1887
60 A' 1632.6332 243.8832
61 A" 3023.0274 0.2734
62 A' 3027.0922 6.2299
63 A' 3034.9288 4.4324
64 A" 3041.6386 9.1396
65 A' 3044.4240 8.3696
66 A' 3073.2234 9.0544
67 A" 3093.6374 3.9482
68 A' 3095.7937 13.1897
69 A' 3150.5994 2.2712
70 A" 3150.6068 9.9288
71 A' 3184.6318 0.0692
72 A" 3198.3837 0.1091
73 A' 3202.8188 0.0598
74 A" 3229.2233 0.1133
75 A' 3230.1394 0.6059
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980)