WebMO Job Summary
556291: C15H24Br(+1) cholesterol core bromonium from below, 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
15
H
24
Br(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-3157.51278497 Hartree
ZPE
0.365280 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3157.132314 Hartree
Enthalpy
-3157.131370 Hartree
Free Energy
-3157.189056 Hartree
C
v
62.446 cal/mol-K
Entropy
121.409 cal/mol-K
Dipole Moment
3.7482 Debye
Server
batch (569354)
CPU time
24069.5 sec
Geometry Sequence Energies
Step
Energy
0
-3157.44349691
1
-3157.47696147
2
-3157.48975671
3
-3157.50797676
4
-3157.50995883
5
-3157.51146109
6
-3157.51213286
7
-3157.51255337
8
-3157.51273822
9
-3157.51276822
10
-3157.51277931
11
-3157.51278330
12
-3157.51278444
13
-3157.51278497
14
-3157.51278497
15
-3157.51278497
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.60131
0.02005754261
b
0.36059
0.01202798771
c
0.28310
0.00944319954
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
52.8485
0.8328
2
A
79.4635
1.6282
3
A
97.5464
1.9598
4
A
119.7365
4.9625
5
A
161.7945
9.4923
6
A
185.8229
5.8000
7
A
186.9480
1.5234
8
A
208.1704
1.4945
9
A
228.1620
1.9479
10
A
279.8918
0.0513
11
A
286.4886
0.5171
12
A
325.3086
0.9723
13
A
327.4067
0.4549
14
A
340.9348
0.2147
15
A
351.8700
4.3785
16
A
394.1004
0.6433
17
A
414.2524
2.3980
18
A
424.8255
8.3223
19
A
446.4158
5.4868
20
A
460.1099
6.2877
21
A
473.3355
17.6253
22
A
508.9201
0.9350
23
A
529.9325
5.5546
24
A
582.1253
5.5274
25
A
606.3361
29.3853
26
A
698.4733
9.2678
27
A
711.8338
2.3651
28
A
775.7473
2.1882
29
A
800.0181
10.1960
30
A
814.5196
6.8002
31
A
836.6142
5.7796
32
A
864.5085
0.2190
33
A
870.8370
2.6693
34
A
889.8842
16.4988
35
A
906.2597
7.7929
36
A
918.8690
5.4382
37
A
929.1340
5.0163
38
A
947.3503
12.1181
39
A
957.0353
0.8219
40
A
964.1639
3.3028
41
A
987.1980
2.7743
42
A
1003.2554
17.8062
43
A
1029.5937
10.7393
44
A
1057.2044
5.6749
45
A
1067.4206
1.9371
46
A
1074.1095
3.3796
47
A
1087.5360
2.7758
48
A
1094.9196
0.8527
49
A
1098.5195
0.9834
50
A
1114.7042
6.9552
51
A
1120.7225
5.9925
52
A
1144.2160
1.4634
53
A
1166.7405
10.6925
54
A
1175.8508
9.5190
55
A
1178.3382
0.9990
56
A
1202.5098
5.3587
57
A
1215.7663
4.0476
58
A
1246.4600
2.2356
59
A
1252.2264
2.8364
60
A
1274.8652
0.2950
61
A
1292.4356
2.9861
62
A
1304.3197
4.7794
63
A
1317.0088
11.6442
64
A
1323.9108
6.6664
65
A
1342.2165
1.4542
66
A
1355.6706
2.5022
67
A
1361.5153
1.5673
68
A
1367.9658
1.8408
69
A
1373.2385
10.7887
70
A
1386.9512
0.9054
71
A
1394.2597
0.6735
72
A
1394.8008
0.9228
73
A
1396.4667
1.3993
74
A
1407.6063
1.3774
75
A
1410.5511
2.8194
76
A
1415.3726
4.5504
77
A
1421.5294
1.1474
78
A
1437.8870
8.9347
79
A
1442.6143
11.0129
80
A
1483.3233
25.0596
81
A
1492.1903
15.6995
82
A
1510.0598
0.6556
83
A
1513.7073
0.0372
84
A
1516.1957
3.4497
85
A
1518.0026
15.5912
86
A
1520.4979
0.9051
87
A
1525.2865
22.4054
88
A
1530.1003
6.1929
89
A
1533.2238
0.7334
90
A
1536.7404
4.2666
91
A
3018.0246
5.7063
92
A
3021.9759
8.2577
93
A
3028.0700
3.7161
94
A
3034.0449
7.6499
95
A
3038.2011
11.8927
96
A
3040.8292
9.8899
97
A
3044.6024
5.0778
98
A
3050.5666
29.3703
99
A
3052.6570
14.3438
100
A
3059.3016
10.9493
101
A
3065.8323
14.0462
102
A
3077.8420
28.1049
103
A
3081.7629
12.2834
104
A
3089.7309
2.2753
105
A
3097.3623
31.0486
106
A
3098.9966
21.2389
107
A
3102.6552
16.1139
108
A
3104.9430
36.5823
109
A
3110.2346
7.5159
110
A
3122.3804
12.4849
111
A
3126.2179
12.7546
112
A
3153.3944
6.7077
113
A
3170.4803
0.4079
114
A
3173.4352
9.6774
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT