WebMO Job Summary

154432: C6H13Br, 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 -2808.18940429 Hartree
ZPE 0.180510 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2807.999514 Hartree
Enthalpy -2807.998569 Hartree
Free Energy -2808.043986 Hartree
Cv 33.425 cal/mol-K
Entropy 95.587 cal/mol-K
Dipole Moment 2.2204 Debye
Server class (155326)
CPU time 1793 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2807.83238652  
1 -2808.01509199  
2 -2808.12294895  
3 -2808.17211239  
4 -2808.18018810  
5 -2808.18343939  
6 -2808.18443666  
7 -2808.18514452  
8 -2808.18531060  
9 -2808.18547370  
10 -2808.18562551  
11 -2808.18579760  
12 -2808.18610710  
13 -2808.18366485  
14 -2808.18745042  
15 -2808.18890096  
16 -2808.18928015  
17 -2808.18938248  
18 -2808.18939669  
19 -2808.18940172  
20 -2808.18940278  
21 -2808.18940389  
22 -2808.18940420  
23 -2808.18940429  
24 -2808.18940429  
25 -2808.18940429  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.04133 0.06809143945
b 1.27909 0.04266584985
c 0.97270 0.03244577954

Partial Charges

Atom Symbol Charge
1 C -0.445120  
2 C -0.115150  
3 C -0.073142  
4 C -0.260689  
5 H 0.133041  
6 C -0.447400  
7 H 0.146530  
8 H 0.167705  
9 H 0.138122  
10 H 0.127831  
11 H 0.132623  
12 C -0.456771  
13 H 0.143086  
14 H 0.144926  
15 H 0.173919  
16 Br -0.171374  
17 H 0.174415  
18 H 0.168965  
19 H 0.168888  
20 H 0.149596  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 45.00 (46.8742) 0.2220
2 A 93.94 (97.8588) 0.1040
3 A 172.13 (179.3046) 0.8424
4 A 216.15 (225.1596) 0.0205
5 A 226.23 (235.6613) 0.2360
6 A 233.18 (242.8979) 0.2883
7 A 252.55 (263.0681) 0.1335
8 A 277.88 (289.4605) 1.1601
9 A 282.14 (293.8986) 0.2952
10 A 366.83 (382.1111) 1.1110
11 A 424.06 (441.7340) 8.6013
12 A 542.80 (565.4204) 6.9273
13 A 602.21 (627.3002) 9.5478
14 A 720.56 (750.5790) 9.8101
15 A 766.08 (798.0025) 2.5631
16 A 851.79 (887.2843) 2.4635
17 A 928.21 (966.8902) 2.9304
18 A 949.77 (989.3489) 3.1756
19 A 979.93 (1020.7578) 1.4688
20 A 992.63 (1033.9914) 5.7719
21 A 1023.80 (1066.4620) 2.4869
22 A 1056.40 (1100.4159) 3.7806
23 A 1081.02 (1126.0670) 0.6403
24 A 1112.83 (1159.1965) 21.4627
25 A 1159.13 (1207.4303) 1.8416
26 A 1193.10 (1242.8073) 30.7127
27 A 1268.27 (1321.1142) 4.4086
28 A 1279.69 (1333.0101) 1.7544
29 A 1322.73 (1377.8485) 7.9134
30 A 1329.57 (1384.9655) 6.3782
31 A 1352.21 (1408.5537) 3.5202
32 A 1382.68 (1440.2899) 5.1660
33 A 1387.49 (1445.3052) 7.4428
34 A 1390.91 (1448.8689) 8.3967
35 A 1453.11 (1513.6518) 0.8834
36 A 1456.87 (1517.5763) 5.6508
37 A 1460.98 (1521.8540) 3.9663
38 A 1467.53 (1528.6719) 5.2065
39 A 1472.60 (1533.9585) 5.8709
40 A 1478.38 (1539.9746) 10.8130
41 A 1480.84 (1542.5446) 0.4290
42 A 2861.91 (2981.1577) 19.0828
43 A 2904.10 (3025.1041) 41.8475
44 A 2925.45 (3047.3487) 24.8653
45 A 2931.61 (3053.7574) 21.0143
46 A 2934.82 (3057.1057) 23.4441
47 A 2938.23 (3060.6556) 34.6729
48 A 2985.80 (3110.2108) 1.7553
49 A 2989.61 (3114.1782) 40.6974
50 A 2993.32 (3118.0462) 20.2211
51 A 2999.22 (3124.1866) 32.4632
52 A 3017.72 (3143.4601) 17.4525
53 A 3024.62 (3150.6459) 20.0464
54 A 3024.87 (3150.9070) 20.2164
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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