WebMO Job Summary

236689: C6H14 n-hexane eclipsed conformer, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq
Method B3LYP
Stoichiometry C6H14
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -237.154501398 Hartree
ZPE 0.188011 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -236.958854 Hartree
Enthalpy -236.957910 Hartree
Free Energy -236.998142 Hartree
Cv 27.399 cal/mol-K
Entropy 84.675 cal/mol-K
Dipole Moment 0.0774 Debye
Server class (237614)
CPU time 2742 sec

Geometry Sequence Energies

Step Energy (au)  
0 -237.149393154  
1 -237.153733908  
2 -237.154385726  
3 -237.154494988  
4 -237.154500243  
5 -237.154491825  
6 -237.154501624  
7 -237.154501483  
8 -237.154501246  
9 -237.154501398  
10 -237.154501398  
11 -237.154501398  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 11.28436 0.37640573333
b 1.17171 0.03908403860
c 1.16518 0.03886622124

Partial Charges

Atom Symbol Charge
1 C -0.471832  
2 C -0.098613  
3 C -0.141896  
4 C -0.090896  
5 C -0.110163  
6 C -0.525292  
7 H 0.113395  
8 H 0.112842  
9 H 0.112506  
10 H 0.097419  
11 H 0.097969  
12 H 0.097778  
13 H 0.100267  
14 H 0.094621  
15 H 0.092619  
16 H 0.090990  
17 H 0.091571  
18 H 0.111111  
19 H 0.110862  
20 H 0.114743  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -109.3022 0.0114
2 A 98.1392 0.0012
3 A 101.8862 0.0050
4 A 158.7824 0.0087
5 A 241.8674 0.0002
6 A 259.3739 0.0027
7 A 327.8962 0.0154
8 A 397.0717 0.0261
9 A 435.1580 0.0275
10 A 726.9348 3.1073
11 A 758.7413 1.0379
12 A 797.7269 0.9154
13 A 878.3106 1.7059
14 A 904.0751 0.8639
15 A 928.1505 0.3688
16 A 991.7539 0.0842
17 A 1033.9394 0.2849
18 A 1048.1944 0.0828
19 A 1071.3518 1.8460
20 A 1085.1732 1.5156
21 A 1159.1810 0.1296
22 A 1182.2159 0.2120
23 A 1250.6237 0.0799
24 A 1281.5311 1.3733
25 A 1313.9006 1.6680
26 A 1321.8210 0.5019
27 A 1336.2943 0.0384
28 A 1356.0753 1.1632
29 A 1382.6912 2.0990
30 A 1395.5539 0.4125
31 A 1412.6031 3.4235
32 A 1415.0571 1.6631
33 A 1486.6016 0.0497
34 A 1490.2955 1.1381
35 A 1495.1574 0.0704
36 A 1499.8405 7.7915
37 A 1500.5623 7.2162
38 A 1503.8307 1.6416
39 A 1509.0111 3.3549
40 A 1513.3381 9.0997
41 A 2989.0215 5.1125
42 A 3001.2236 2.8463
43 A 3005.9783 9.7086
44 A 3009.3781 46.2129
45 A 3014.6685 18.2177
46 A 3015.8792 43.8360
47 A 3017.4976 51.7235
48 A 3026.3353 3.6418
49 A 3038.2904 17.7973
50 A 3049.4045 59.7968
51 A 3075.0904 37.4986
52 A 3076.0464 92.9507
53 A 3077.8894 52.2577
54 A 3079.8165 44.3212
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS.