WebMO Job Summary
533918: C9H10Br(+1) R,R-bromonium beta-methylstyrene, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
9
H
10
Br(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-2920.41425757 Hartree
ZPE
0.164837 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2920.239699 Hartree
Enthalpy
-2920.238755 Hartree
Free Energy
-2920.286205 Hartree
C
v
36.050 cal/mol-K
Entropy
99.867 cal/mol-K
Dipole Moment
4.9246 Debye
Server
batch (546971)
CPU time
4680.6 sec
Geometry Sequence Energies
Step
Energy
0
-2920.32263809
1
-2920.36472755
2
-2920.38586074
3
-2920.40596854
4
-2920.40916277
5
-2920.41267024
6
-2920.41373607
7
-2920.41418604
8
-2920.41423947
9
-2920.41425500
10
-2920.41425736
11
-2920.41425757
12
-2920.41425757
13
-2920.41425757
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.02035
0.06739162197
b
0.45161
0.01506408810
c
0.43370
0.01446667481
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
49.5408
3.8001
2
A
58.8623
4.7001
3
A
132.4430
28.1662
4
A
153.9811
3.1655
5
A
229.5269
1.5957
6
A
246.1391
0.1220
7
A
330.7053
34.4886
8
A
355.4691
15.5142
9
A
398.4947
8.6811
10
A
421.3308
30.1269
11
A
474.5394
22.4545
12
A
541.4040
13.2797
13
A
608.0531
16.1168
14
A
616.6494
1.3379
15
A
658.5888
32.6721
16
A
787.7570
31.9598
17
A
835.7191
0.9090
18
A
837.4515
3.2281
19
A
941.6108
10.1108
20
A
952.6121
39.4311
21
A
979.7113
4.4266
22
A
1004.5494
2.7031
23
A
1006.5365
17.6993
24
A
1028.6012
9.4150
25
A
1042.4480
1.8442
26
A
1043.6524
0.4487
27
A
1089.1134
7.9754
28
A
1118.8034
5.8754
29
A
1167.8078
13.9901
30
A
1193.6866
16.7128
31
A
1210.5565
3.5629
32
A
1227.1113
30.3806
33
A
1298.0888
40.5805
34
A
1355.7608
79.0502
35
A
1377.3417
64.6239
36
A
1414.0091
31.7943
37
A
1444.2003
5.5073
38
A
1484.4738
52.6762
39
A
1504.4966
1.0203
40
A
1514.1579
22.4441
41
A
1517.3162
21.7698
42
A
1574.8499
159.9273
43
A
1601.1239
2.3689
44
A
1654.7887
345.8693
45
A
3063.6605
0.7784
46
A
3137.8594
0.9779
47
A
3163.4662
0.7252
48
A
3180.9570
0.6400
49
A
3194.1213
0.7387
50
A
3211.6881
0.0708
51
A
3217.5076
0.1093
52
A
3226.6669
0.1421
53
A
3235.8326
0.0059
54
A
3239.4059
0.1070
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ABALONE: AN EXPRESSION OF DISBELIEF.