WebMO Job Summary

648700: C7H12Br(+1) bromonium 1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H12Br(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2845.40684277 Hartree
ZPE 0.176603 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2845.221717 Hartree
Enthalpy -2845.220773 Hartree
Free Energy -2845.263987 Hartree
Cv 32.392 cal/mol-K
Entropy 90.951 cal/mol-K
Dipole Moment 3.2259 Debye
Server batch (661971)
CPU time 4429 sec

Geometry Sequence Energies

Step Energy  
0 -2845.35164700  
1 -2845.37965232  
2 -2845.39070841  
3 -2845.40431155  
4 -2845.40544177  
5 -2845.40633518  
6 -2845.40670498  
7 -2845.40678230  
8 -2845.40683351  
9 -2845.40684048  
10 -2845.40684214  
11 -2845.40684262  
12 -2845.40684277  
13 -2845.40684277  
14 -2845.40684277  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.91857 0.06399660661
b 1.21227 0.04043697457
c 0.95605 0.03189039532

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 100.0486 1.0047
2 A 145.8338 27.7310
3 A 166.5687 5.1554
4 A 222.7708 2.6806
5 A 254.0871 4.4301
6 A 318.4522 2.2943
7 A 349.0220 2.0438
8 A 415.1315 14.8853
9 A 440.2573 1.7062
10 A 459.5549 18.1695
11 A 524.0354 16.9672
12 A 617.6474 6.9642
13 A 734.8393 4.1528
14 A 796.2071 6.2609
15 A 850.9441 7.5763
16 A 877.4347 1.2016
17 A 893.6285 9.4889
18 A 956.0342 15.5534
19 A 992.9097 28.5532
20 A 1014.4014 1.0113
21 A 1043.8213 11.1204
22 A 1047.4877 2.5049
23 A 1092.3392 10.1812
24 A 1123.9300 4.9413
25 A 1175.3697 9.9067
26 A 1197.7793 10.4168
27 A 1209.4478 1.6831
28 A 1267.8020 3.6848
29 A 1312.8764 6.6859
30 A 1315.6699 19.9841
31 A 1369.8101 16.5064
32 A 1389.0383 4.0554
33 A 1394.1064 0.9655
34 A 1411.8081 0.4736
35 A 1422.3198 25.6819
36 A 1448.2952 26.4661
37 A 1473.4910 1.9480
38 A 1479.5658 44.4221
39 A 1490.6798 8.7566
40 A 1512.1020 8.2863
41 A 1522.2914 12.4243
42 A 1528.0130 7.7410
43 A 3020.0635 3.0761
44 A 3025.0329 14.8209
45 A 3059.2730 5.9240
46 A 3059.5582 8.5391
47 A 3072.0460 13.1240
48 A 3088.4606 4.5276
49 A 3112.8837 1.3242
50 A 3119.6052 1.2033
51 A 3125.6918 4.7543
52 A 3127.8250 6.0543
53 A 3173.9612 0.7568
54 A 3177.4609 1.4990
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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