WebMO Job Summary

417766: C7H14 (R,S)-1,2-dimethylpentane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H14
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -275.184011792 Hartree
ZPE 0.198047 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -274.978279 Hartree
Enthalpy -274.977335 Hartree
Free Energy -275.018033 Hartree
Cv 29.372 cal/mol-K
Entropy 85.655 cal/mol-K
Dipole Moment 0.1159 Debye
Server batch (428932)
CPU time 2975.5 sec

Geometry Sequence Energies

Step Energy  
0 -275.180000087  
1 -275.183583019  
2 -275.183665578  
3 -275.183682753  
4 -275.183694613  
5 -275.183711146  
6 -275.183727175  
7 -275.183519687  
8 -275.183817544  
9 -275.183893806  
10 -275.183974711  
11 -275.183991178  
12 -275.184000880  
13 -275.184004618  
14 -275.184009829  
15 -275.184010246  
16 -275.184011752  
17 -275.184011792  
18 -275.184011792  
19 -275.184011792  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.28876 0.10970122537
b 2.60645 0.08694181359
c 1.71074 0.05706414402

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 31.8598 0.0011
2 A 204.4774 0.0059
3 A 251.6571 0.0422
4 A 260.2108 0.0196
5 A 294.5613 0.0033
6 A 332.6209 0.1443
7 A 371.2196 0.0529
8 A 499.3900 0.6508
9 A 551.7877 1.1036
10 A 619.9415 0.3944
11 A 747.3086 0.3281
12 A 825.6206 0.3102
13 A 862.1650 0.0805
14 A 871.0890 0.1640
15 A 911.6736 0.1177
16 A 969.4211 0.4953
17 A 975.7519 2.8265
18 A 1003.3035 0.3506
19 A 1042.3888 0.0587
20 A 1052.4600 2.5815
21 A 1054.9075 0.7383
22 A 1095.0285 1.1189
23 A 1157.8235 1.0492
24 A 1193.9943 0.6594
25 A 1224.2223 0.3070
26 A 1227.5475 1.0631
27 A 1262.9714 0.5367
28 A 1310.8216 0.2159
29 A 1331.1303 0.2887
30 A 1345.6666 1.8020
31 A 1359.7213 0.0922
32 A 1365.8271 1.3843
33 A 1390.9076 4.3897
34 A 1402.7781 1.7409
35 A 1436.8211 2.9329
36 A 1442.8738 2.9799
37 A 1519.4897 3.4050
38 A 1520.2860 0.7743
39 A 1524.1253 4.9056
40 A 1525.6795 1.4590
41 A 1536.2013 8.7030
42 A 1540.0191 0.1593
43 A 1542.3674 1.6650
44 A 2999.5441 15.9446
45 A 3028.6726 20.5502
46 A 3037.3014 5.2994
47 A 3040.2774 40.0484
48 A 3042.4048 31.2812
49 A 3043.5525 47.7997
50 A 3050.0169 29.2550
51 A 3085.6603 42.4333
52 A 3087.4564 31.1297
53 A 3099.4488 20.4721
54 A 3101.2847 75.3904
55 A 3101.7506 23.5337
56 A 3111.7084 88.4489
57 A 3113.2908 21.3053
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE.