WebMO Job Summary

147376: staggered gauche, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C6H13Br
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2808.18956145 Hartree
ZPE 0.180672 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2807.999598 Hartree
Enthalpy -2807.998653 Hartree
Free Energy -2808.043649 Hartree
Cv 33.352 cal/mol-K
Entropy 94.702 cal/mol-K
Dipole Moment 2.2679 Debye
Server class (148270)
CPU time 1897.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2807.34941204  
1 -2807.77000255  
2 -2808.14337037  
3 -2808.16322065  
4 -2808.17778208  
5 -2808.18081343  
6 -2808.18203631  
7 -2808.18218985  
8 -2808.18308852  
9 -2808.18400596  
10 -2808.18667401  
11 -2808.18830871  
12 -2808.18882309  
13 -2808.18911017  
14 -2808.18916573  
15 -2808.18921413  
16 -2808.18930823  
17 -2808.18936306  
18 -2808.18940058  
19 -2808.18945070  
20 -2808.18948558  
21 -2808.18952293  
22 -2808.18954194  
23 -2808.18954619  
24 -2808.18955765  
25 -2808.18955941  
26 -2808.18956140  
27 -2808.18956145  
28 -2808.18956145  
29 -2808.18956145  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.08651 0.06959848203
b 1.16533 0.03887122471
c 1.08434 0.03616968910

Partial Charges

Atom Symbol Charge
1 C -0.447509  
2 C -0.111830  
3 C -0.077533  
4 C -0.454356  
5 H 0.142298  
6 H 0.173678  
7 H 0.141115  
8 H 0.132677  
9 C -0.260480  
10 H 0.133375  
11 H 0.133669  
12 C -0.447647  
13 H 0.147392  
14 H 0.137530  
15 H 0.166848  
16 Br -0.174568  
17 H 0.175721  
18 H 0.167823  
19 H 0.172004  
20 H 0.149794  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 58.45 (60.8870) 0.2052
2 A 97.45 (101.5064) 0.1300
3 A 176.01 (183.3463) 0.9060
4 A 217.68 (226.7476) 0.3625
5 A 221.90 (231.1432) 0.0308
6 A 246.68 (256.9548) 0.1637
7 A 258.28 (269.0401) 0.0887
8 A 273.12 (284.4962) 1.9101
9 A 300.51 (313.0335) 0.2501
10 A 379.08 (394.8734) 0.5728
11 A 456.54 (475.5573) 3.1395
12 A 478.71 (498.6532) 14.7303
13 A 622.89 (648.8388) 4.4519
14 A 706.54 (735.9831) 12.4298
15 A 765.37 (797.2575) 3.3406
16 A 855.40 (891.0381) 3.9126
17 A 939.97 (979.1383) 2.8077
18 A 949.30 (988.8571) 4.6689
19 A 974.16 (1014.7529) 1.6522
20 A 986.72 (1027.8308) 5.2793
21 A 1027.21 (1070.0148) 5.0873
22 A 1067.49 (1111.9673) 3.5906
23 A 1071.30 (1115.9337) 2.3047
24 A 1140.31 (1187.8181) 12.8671
25 A 1156.49 (1204.6754) 1.9466
26 A 1193.72 (1243.4532) 34.3340
27 A 1266.71 (1319.4904) 5.1658
28 A 1279.06 (1332.3591) 2.2840
29 A 1320.14 (1375.1446) 15.3517
30 A 1339.04 (1394.8330) 0.9238
31 A 1350.17 (1406.4283) 2.9078
32 A 1384.02 (1441.6831) 6.0399
33 A 1385.59 (1443.3188) 6.4354
34 A 1391.34 (1449.3080) 6.5797
35 A 1452.71 (1513.2431) 1.3409
36 A 1454.22 (1514.8167) 7.8065
37 A 1464.99 (1526.0298) 6.5281
38 A 1466.68 (1527.7953) 6.9358
39 A 1471.83 (1533.1583) 2.3270
40 A 1479.27 (1540.9016) 1.7195
41 A 1481.62 (1543.3491) 7.8684
42 A 2852.44 (2971.2889) 21.9977
43 A 2914.04 (3035.4588) 29.7667
44 A 2923.59 (3045.4102) 27.7097
45 A 2929.83 (3051.9013) 26.7844
46 A 2935.12 (3057.4214) 21.2537
47 A 2944.97 (3067.6783) 32.0225
48 A 2984.37 (3108.7160) 2.7818
49 A 2987.51 (3111.9891) 41.2154
50 A 2990.39 (3114.9848) 31.6069
51 A 2997.75 (3122.6528) 15.3513
52 A 3015.28 (3140.9189) 21.8864
53 A 3023.75 (3149.7410) 27.9148
54 A 3025.98 (3152.0658) 14.0636
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT