WebMO Job Summary

556289: C15H24 cholesterol core, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C15H24
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -586.062767355 Hartree
ZPE 0.363423 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -585.685974 Hartree
Enthalpy -585.685030 Hartree
Free Energy -585.737831 Hartree
Cv 56.867 cal/mol-K
Entropy 111.131 cal/mol-K
Dipole Moment 0.2140 Debye
Server batch (569352)
CPU time 13703.5 sec

Geometry Sequence Energies

Step Energy  
0 -586.056696728  
1 -586.062573205  
2 -586.062734880  
3 -586.062755866  
4 -586.062766432  
5 -586.062767246  
6 -586.062767355  
7 -586.062767355  
8 -586.062767355  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.14562 0.03821376987
b 0.43532 0.01452071219
c 0.35641 0.01188855792

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 66.2788 0.0117
2 A 85.4172 0.0603
3 A 144.7024 0.1630
4 A 168.1540 0.0007
5 A 205.5378 0.0696
6 A 225.7901 0.1123
7 A 263.6958 0.0079
8 A 267.8586 0.5941
9 A 286.9388 0.2559
10 A 315.7687 0.3160
11 A 331.9139 0.0218
12 A 344.4101 0.2261
13 A 365.1809 0.0476
14 A 402.7798 0.0102
15 A 417.4468 0.0572
16 A 433.3287 0.1741
17 A 446.3453 0.0578
18 A 458.6699 0.2176
19 A 504.4393 0.4230
20 A 536.5381 0.0875
21 A 593.1403 0.5361
22 A 627.6089 1.7062
23 A 681.3913 0.9494
24 A 708.8896 0.0235
25 A 785.1967 0.2033
26 A 820.5293 3.3335
27 A 833.9496 3.0699
28 A 836.2081 0.4412
29 A 864.0295 4.1425
30 A 866.6285 1.0340
31 A 879.1015 4.0165
32 A 898.8977 2.1886
33 A 913.5977 1.6337
34 A 930.6457 0.5085
35 A 964.8990 0.8733
36 A 968.3036 0.5350
37 A 975.5755 2.0036
38 A 989.7793 0.8773
39 A 1005.9232 3.6428
40 A 1024.3840 2.3605
41 A 1046.2548 6.8470
42 A 1065.4275 0.1421
43 A 1072.1387 1.1747
44 A 1082.0091 0.0868
45 A 1100.0127 0.8861
46 A 1109.5889 1.4035
47 A 1123.7512 1.7759
48 A 1128.3889 1.5092
49 A 1151.6205 0.6344
50 A 1165.0813 2.5302
51 A 1176.7507 3.1422
52 A 1190.0633 0.2183
53 A 1219.0166 5.2407
54 A 1223.5207 1.1682
55 A 1238.4899 2.4673
56 A 1258.8273 0.5576
57 A 1286.9773 1.8557
58 A 1297.5001 0.8173
59 A 1305.0186 2.2383
60 A 1319.6718 0.4983
61 A 1325.7066 2.2178
62 A 1346.8610 0.5085
63 A 1358.8876 1.6675
64 A 1373.0337 3.9094
65 A 1376.4049 3.8882
66 A 1384.5057 0.9751
67 A 1388.9835 2.3541
68 A 1394.2057 0.3663
69 A 1395.8220 1.0762
70 A 1398.9432 1.4413
71 A 1403.8946 1.8403
72 A 1409.5540 0.9461
73 A 1413.3776 1.2545
74 A 1420.1855 0.2773
75 A 1439.5370 7.2989
76 A 1506.4384 0.4272
77 A 1509.2099 0.5027
78 A 1509.7038 4.8852
79 A 1515.5114 0.4754
80 A 1516.6280 1.0292
81 A 1517.4701 4.5159
82 A 1521.2820 5.0918
83 A 1530.0863 6.3149
84 A 1533.1702 0.3638
85 A 1535.6489 6.5736
86 A 1543.4119 1.4037
87 A 1744.8652 1.6015
88 A 2980.9420 6.0959
89 A 2985.7341 24.6968
90 A 3003.6106 2.1509
91 A 3007.8604 22.8945
92 A 3014.7533 51.4445
93 A 3019.7932 22.8888
94 A 3023.2114 23.6442
95 A 3023.9944 31.8487
96 A 3028.5403 32.2994
97 A 3032.3210 38.9915
98 A 3032.7694 14.6836
99 A 3037.5117 12.0351
100 A 3057.1740 42.8469
101 A 3058.4049 42.2863
102 A 3066.4976 67.5062
103 A 3067.4979 38.4140
104 A 3069.2470 51.5181
105 A 3072.5864 69.3412
106 A 3074.9690 14.1025
107 A 3079.5403 144.8913
108 A 3085.9921 46.0022
109 A 3121.4869 28.5268
110 A 3130.0101 34.5788
111 A 3136.3467 47.5938
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE