WebMO Job Summary
648702: C7H12Br(+1) bromonium 2, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
12
Br(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
C
v
32.392 cal/mol-K
Entropy
90.951 cal/mol-K
Dipole Moment
3.2260 Debye
Server
batch (661973)
CPU time
4402.7 sec
Geometry Sequence Energies
Step
Energy
0
-2845.35133534
1
-2845.37934738
2
-2845.39063537
3
-2845.40418620
4
-2845.40537938
5
-2845.40632233
6
-2845.40671079
7
-2845.40678278
8
-2845.40683292
9
-2845.40684021
10
-2845.40684211
11
-2845.40684260
12
-2845.40684277
13
-2845.40684277
14
-2845.40684277
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.91855
0.06399593948
b
1.21228
0.04043730813
c
0.95606
0.03189072889
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
100.0505
1.0044
2
A
145.8345
27.7299
3
A
166.5725
5.1551
4
A
222.7661
2.6810
5
A
254.0766
4.4311
6
A
318.4497
2.2942
7
A
349.0201
2.0440
8
A
415.1303
14.8882
9
A
440.2573
1.7074
10
A
459.5397
18.1706
11
A
524.0331
16.9643
12
A
617.6471
6.9643
13
A
734.8393
4.1532
14
A
796.2033
6.2601
15
A
850.9461
7.5759
16
A
877.4340
1.2010
17
A
893.6272
9.4913
18
A
956.0338
15.5495
19
A
992.9157
28.5553
20
A
1014.4031
1.0113
21
A
1043.8191
11.1075
22
A
1047.4828
2.5209
23
A
1092.3420
10.1809
24
A
1123.9297
4.9390
25
A
1175.3701
9.9075
26
A
1197.7774
10.4165
27
A
1209.4514
1.6825
28
A
1267.8038
3.6853
29
A
1312.8779
6.6894
30
A
1315.6662
19.9838
31
A
1369.8125
16.5071
32
A
1389.0431
4.0534
33
A
1394.1099
0.9650
34
A
1411.8091
0.4734
35
A
1422.3224
25.6804
36
A
1448.2974
26.4662
37
A
1473.4891
1.9529
38
A
1479.5648
44.4157
39
A
1490.6787
8.7569
40
A
1512.1031
8.2871
41
A
1522.2927
12.4232
42
A
1528.0143
7.7417
43
A
3020.0516
3.0774
44
A
3025.0492
14.8188
45
A
3059.2703
6.0257
46
A
3059.5487
8.4370
47
A
3072.0466
13.1191
48
A
3088.4488
4.5309
49
A
3112.8822
1.3241
50
A
3119.6052
1.2035
51
A
3125.6897
4.7565
52
A
3127.8221
6.0526
53
A
3173.9564
0.7567
54
A
3177.4576
1.4992
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE