WebMO Job Summary
556909: C27H46OBr2 brominated cholesterol, 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
27
H
46
Br
2
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-6275.24638607 Hartree
ZPE
0.692711 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-6274.521282 Hartree
Enthalpy
-6274.520338 Hartree
Free Energy
-6274.617628 Hartree
C
v
128.046 cal/mol-K
Entropy
204.766 cal/mol-K
Dipole Moment
2.5551 Debye
Server
batch (569972)
CPU time
99405.1 sec
Geometry Sequence Energies
Step
Energy
0
-6274.61735476
1
-6274.86934238
2
-6275.09805332
3
-6275.12160898
4
-6275.19544684
5
-6275.22312546
6
-6275.23558313
7
-6275.24078717
8
-6275.24429425
9
-6275.24507800
10
-6275.24585105
11
-6275.24621012
12
-6275.24631666
13
-6275.24635989
14
-6275.24637849
15
-6275.24638370
16
-6275.24638575
17
-6275.24638607
18
-6275.24638607
19
-6275.24638607
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.22086
0.00736709661
b
0.04243
0.00141531246
c
0.03972
0.00132491659
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
15.0221
0.0424
2
A
18.9007
0.0636
3
A
23.2934
0.0042
4
A
41.4155
0.0032
5
A
55.7406
0.2185
6
A
67.3573
0.0062
7
A
85.4174
0.2857
8
A
89.6784
0.0143
9
A
95.3119
0.0315
10
A
103.4129
0.4252
11
A
119.7115
0.8012
12
A
123.4642
0.0770
13
A
133.5390
0.7679
14
A
135.6161
0.3485
15
A
142.5648
1.2044
16
A
159.2568
0.3272
17
A
177.1333
0.3149
18
A
194.2705
0.8460
19
A
203.1179
0.5523
20
A
222.2043
0.2108
21
A
227.3330
0.5415
22
A
233.2678
0.4165
23
A
235.9113
0.0583
24
A
249.6315
0.2401
25
A
254.8243
0.1563
26
A
263.8162
3.1736
27
A
267.2408
0.7924
28
A
281.8723
68.7099
29
A
284.5646
1.0474
30
A
288.0113
31.2772
31
A
294.2688
2.5781
32
A
301.9737
3.2564
33
A
306.2409
1.2502
34
A
322.4068
5.5675
35
A
331.9436
0.0666
36
A
343.5007
4.2083
37
A
347.8598
1.0913
38
A
367.9068
1.3562
39
A
382.7753
2.2614
40
A
386.0287
0.0229
41
A
412.7643
0.8682
42
A
430.3825
0.6025
43
A
435.5297
0.3625
44
A
440.0583
5.5312
45
A
455.4219
2.0749
46
A
470.3578
1.9073
47
A
477.4312
5.1539
48
A
479.3935
2.9927
49
A
489.8593
1.7286
50
A
508.9258
5.8026
51
A
531.5834
1.6117
52
A
547.5996
2.5425
53
A
562.1633
37.1822
54
A
586.0057
13.5249
55
A
603.7764
0.3274
56
A
618.5209
8.4966
57
A
637.1806
1.9104
58
A
662.1395
5.2714
59
A
698.9661
0.9942
60
A
727.5218
4.0885
61
A
749.2545
1.6621
62
A
757.6879
10.8938
63
A
806.1085
2.4199
64
A
820.2712
0.4863
65
A
822.8439
1.3459
66
A
830.5008
1.7275
67
A
843.6283
0.4954
68
A
846.9580
0.9683
69
A
852.7989
0.2398
70
A
878.3984
0.8526
71
A
903.7181
1.8702
72
A
912.4906
12.5412
73
A
928.3105
2.3170
74
A
937.9718
2.3588
75
A
941.9341
4.9562
76
A
945.9989
5.0610
77
A
952.2747
3.1907
78
A
960.2200
2.4164
79
A
967.2123
7.0147
80
A
972.9210
1.0077
81
A
978.8826
5.6867
82
A
984.4871
9.4811
83
A
993.2028
2.6217
84
A
1001.7396
3.4860
85
A
1004.0544
0.2069
86
A
1012.5420
0.5729
87
A
1020.6424
1.5728
88
A
1031.8758
3.4903
89
A
1037.0405
13.8336
90
A
1052.2769
15.7894
91
A
1057.2993
17.9747
92
A
1062.2012
3.2815
93
A
1066.0168
1.3872
94
A
1070.3000
12.2215
95
A
1080.7893
0.7712
96
A
1090.9803
27.4626
97
A
1097.2246
37.2012
98
A
1104.7922
9.9907
99
A
1113.2908
6.6165
100
A
1124.9756
7.9223
101
A
1140.1043
6.2937
102
A
1142.1821
2.9303
103
A
1144.7685
3.0212
104
A
1158.0561
3.2949
105
A
1167.0658
6.4849
106
A
1171.4570
3.3245
107
A
1173.7638
1.4031
108
A
1186.6540
13.9357
109
A
1202.6280
7.4867
110
A
1205.9214
2.2355
111
A
1209.7872
13.4468
112
A
1212.8276
2.9362
113
A
1223.9911
2.2063
114
A
1237.9024
8.4779
115
A
1239.7527
18.8401
116
A
1246.7500
7.3753
117
A
1252.8723
11.3474
118
A
1264.3648
2.6152
119
A
1270.6047
3.4044
120
A
1277.0170
1.3779
121
A
1282.7617
2.7853
122
A
1292.9958
0.6415
123
A
1306.0593
0.1252
124
A
1310.2023
6.7440
125
A
1314.3559
24.9443
126
A
1321.2038
4.6613
127
A
1324.5381
2.3235
128
A
1334.4804
1.0128
129
A
1338.3053
1.4118
130
A
1349.2964
0.1339
131
A
1353.4989
0.6460
132
A
1358.3282
0.7020
133
A
1359.6718
9.1280
134
A
1364.1892
0.6099
135
A
1367.5181
2.8025
136
A
1372.7283
0.8664
137
A
1377.7283
1.0076
138
A
1385.3017
1.3060
139
A
1388.6580
3.5838
140
A
1391.7292
4.7399
141
A
1394.5820
0.9848
142
A
1402.9655
0.8066
143
A
1405.6706
1.9005
144
A
1407.0316
0.1493
145
A
1412.3573
1.2776
146
A
1416.5816
1.4100
147
A
1422.3864
3.3291
148
A
1423.8204
16.0185
149
A
1430.0661
4.8197
150
A
1432.1949
4.1888
151
A
1444.8782
16.0235
152
A
1448.9313
5.5514
153
A
1449.3763
5.3740
154
A
1453.5443
2.0941
155
A
1458.7176
2.3489
156
A
1507.0081
5.4085
157
A
1508.9150
0.2715
158
A
1510.7317
11.9550
159
A
1512.4662
0.2572
160
A
1513.2691
0.3381
161
A
1516.0226
0.9191
162
A
1520.2985
0.8823
163
A
1522.0041
1.7076
164
A
1525.5520
0.7938
165
A
1526.7810
6.6944
166
A
1528.8428
0.3831
167
A
1532.9084
1.6134
168
A
1535.0264
1.9376
169
A
1535.7767
1.9333
170
A
1536.9686
3.7490
171
A
1540.4005
14.7733
172
A
1541.7443
10.2891
173
A
1542.6836
3.2159
174
A
1546.7411
4.4708
175
A
1548.5137
3.6779
176
A
1553.0145
5.6653
177
A
2971.7521
6.7946
178
A
2993.4777
10.2436
179
A
3000.6464
0.2108
180
A
3001.4147
21.6172
181
A
3008.0440
5.2387
182
A
3012.5202
34.1642
183
A
3019.7119
38.9399
184
A
3029.5551
33.3649
185
A
3030.4092
2.6257
186
A
3031.0556
41.5407
187
A
3034.2237
40.8750
188
A
3036.6880
31.0106
189
A
3038.4443
24.3481
190
A
3040.0056
23.6977
191
A
3044.6984
4.6224
192
A
3049.2951
20.6566
193
A
3051.3585
14.3204
194
A
3051.7522
19.8846
195
A
3053.2256
6.7103
196
A
3059.0995
4.8989
197
A
3061.8057
4.7357
198
A
3065.0855
42.1994
199
A
3069.8708
16.9591
200
A
3071.1101
21.3515
201
A
3076.5956
101.8633
202
A
3077.2264
16.2371
203
A
3082.6350
12.4617
204
A
3083.7276
24.7898
205
A
3092.0794
17.7810
206
A
3096.0941
6.0437
207
A
3098.0045
54.3284
208
A
3102.2641
76.9565
209
A
3107.1311
50.4578
210
A
3111.3539
64.6757
211
A
3112.8895
32.3631
212
A
3113.3654
13.7421
213
A
3116.3285
8.1917
214
A
3117.0369
47.6041
215
A
3118.7902
20.1720
216
A
3122.0191
40.8306
217
A
3131.2346
55.5818
218
A
3141.4345
18.3266
219
A
3153.9773
19.7805
220
A
3156.4369
3.7281
221
A
3186.2992
17.3577
222
A
3742.6683
13.9411
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905