WebMO Job Summary

556909: C27H46OBr2 brominated cholesterol, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C27H46Br2O
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
Cv 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  

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