WebMO Job Summary

350786: Pentane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C5H12
Symmetry C2V
Basis 6-31G(d)
RHF Energy -196.332717995 Hartree
MP2 Energy -196.99200638573 Hartree
ZPE 0.164966 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -196.820086 Hartree
Enthalpy -196.819142 Hartree
Free Energy -196.856589 Hartree
Cv 23.846 cal/mol-K
Entropy 78.814 cal/mol-K
Dipole Moment 0.0714 Debye
Server batch (360122)
CPU time 283.2 sec

Geometry Sequence Energies

Step Energy  
0 -196.326801554  
1 -196.332818681  
2 -196.332717995  
3 -196.332717995  
4 -196.332717995  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 17.02570 0.56791622156
b 1.94959 0.06503132244
c 1.84947 0.06169167871

Partial Charges

Atom Symbol Charge
1 C -0.483211  
2 C -0.301378  
3 C -0.298548  
4 C -0.301378  
5 C -0.483211  
6 H 0.161328  
7 H 0.157093  
8 H 0.157093  
9 H 0.153560  
10 H 0.153560  
11 H 0.151228  
12 H 0.151228  
13 H 0.153560  
14 H 0.153560  
15 H 0.157093  
16 H 0.161328  
17 H 0.157093  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 109.9626 0.0000
2 B1 116.1123 0.0003
3 A1 182.3752 0.0548
4 B1 254.0362 0.0001
5 A2 262.8170 0.0000
6 B2 406.2879 0.0016
7 A1 408.7213 0.0108
8 B1 747.0097 9.0804
9 A2 786.2974 0.0000
10 B1 892.6121 2.5228
11 A1 904.3972 2.4367
12 B2 961.8156 4.5376
13 A2 1020.9775 0.0000
14 B2 1078.5901 3.7016
15 A1 1092.5049 0.5763
16 B2 1121.5121 1.0056
17 A1 1200.8961 1.8412
18 B1 1253.2266 0.2113
19 A2 1310.4196 0.0000
20 B2 1323.2805 1.9655
21 B1 1362.8353 0.4601
22 A2 1366.4706 0.0000
23 A1 1407.2334 0.0013
24 B2 1452.0692 0.9257
25 B2 1461.1866 2.6034
26 A1 1463.9827 3.1059
27 A1 1535.6143 0.0984
28 B2 1541.9189 1.4924
29 A1 1551.8452 0.5195
30 B1 1552.8888 15.6365
31 A2 1553.8768 0.0000
32 B2 1561.9598 1.4990
33 A1 1569.1359 9.2530
34 A1 3075.3209 15.8267
35 B2 3088.4369 0.0070
36 A1 3092.3451 120.7985
37 B2 3097.6040 47.4961
38 A1 3098.1518 19.0693
39 B1 3117.6611 1.8846
40 A2 3135.8010 0.0000
41 B1 3146.7245 108.1005
42 A2 3185.2184 0.0000
43 B1 3185.3185 135.3248
44 A1 3187.0851 62.1541
45 B2 3187.1816 34.2559
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979