WebMO Job Summary

566854: C7H15O(+1) protonated trans 4-methycyclohexanol isomer 2 Cs, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C7H15O(1+)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -350.931105874 Hartree
ZPE 0.213804 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -350.708068 Hartree
Enthalpy -350.707124 Hartree
Free Energy -350.751965 Hartree
Cv 35.099 cal/mol-K
Entropy 94.376 cal/mol-K
Dipole Moment 10.5260 Debye
Server batch (579920)
CPU time 9906.7 sec

Geometry Sequence Energies

Step Energy  
0 -350.911779360  
1 -350.929185913  
2 -350.930727910  
3 -350.931021500  
4 -350.931077168  
5 -350.931103289  
6 -350.931105874  
7 -350.931105874  
8 -350.931105874  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.13605 0.13796377759
b 1.27717 0.04260180555
c 1.04504 0.03485878220

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 17.6414 82.2463
2 A' 93.6913 8.9776
3 A" 211.9832 0.0179
4 A" 236.3590 0.3571
5 A' 242.0247 3.5319
6 A" 248.1340 0.8372
7 A" 319.9741 0.0118
8 A' 359.3547 1.0892
9 A' 415.1041 9.3756
10 A' 443.3667 9.7723
11 A" 473.8793 0.4135
12 A' 544.3456 39.3024
13 A' 721.6017 100.8877
14 A' 759.2252 285.0251
15 A' 790.3221 24.7098
16 A" 800.6524 0.5342
17 A' 870.2219 23.2662
18 A" 887.5018 0.9382
19 A" 937.6045 12.3246
20 A" 958.5739 0.0011
21 A' 967.1459 3.2006
22 A' 988.3016 16.5834
23 A' 1008.2333 18.8899
24 A" 1027.5194 5.1422
25 A" 1091.8217 1.4361
26 A' 1092.2350 2.4365
27 A" 1117.3765 17.7803
28 A' 1174.9414 3.6756
29 A" 1210.8335 3.1531
30 A" 1255.8029 0.1518
31 A' 1269.8556 1.0530
32 A' 1283.9849 7.1687
33 A" 1335.1739 0.4986
34 A' 1335.5590 7.3064
35 A' 1345.7199 1.4025
36 A" 1351.1256 0.1065
37 A' 1374.7952 30.2680
38 A" 1381.6880 1.8779
39 A' 1402.4427 10.7820
40 A' 1414.1189 1.0512
41 A" 1419.0260 1.6829
42 A" 1483.2743 0.1211
43 A" 1489.7835 11.3189
44 A' 1490.2039 8.2928
45 A" 1491.9346 8.8894
46 A' 1494.9512 25.4629
47 A' 1506.7856 3.1994
48 A' 1665.6665 197.6638
49 A' 2988.9451 12.5560
50 A" 3013.4453 20.3927
51 A' 3016.0220 20.4994
52 A' 3021.8549 112.8696
53 A" 3032.5155 10.1753
54 A' 3036.8708 33.0536
55 A" 3070.5392 61.9855
56 A' 3071.5452 0.0598
57 A' 3076.2386 12.2455
58 A" 3078.6414 4.5250
59 A' 3078.7230 119.0548
60 A" 3083.2188 51.9301
61 A' 3120.8781 23.4559
62 A' 3642.5052 226.0560
63 A" 3715.2619 305.0428
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS.