WebMO Job Summary

418832: C8H16 cyclooctane D2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C8H16
Symmetry D2
Basis 6-31G(d)
RB3LYP Energy -314.489700256 Hartree
ZPE 0.228607 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -314.252700 Hartree
Enthalpy -314.251756 Hartree
Free Energy -314.292991 Hartree
Cv 32.536 cal/mol-K
Entropy 86.786 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (429998)
CPU time 944.9 sec

Geometry Sequence Energies

Step Energy  
0 -314.482843143  
1 -314.488216237  
2 -314.488577763  
3 -314.489078232  
4 -314.489384246  
5 -314.489475888  
6 -314.489553541  
7 -314.489663606  
8 -314.489695465  
9 -314.489700079  
10 -314.489700227  
11 -314.489700256  
12 -314.489700256  
13 -314.489700256  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.11526 0.07055747880
b 2.11525 0.07055714524
c 1.17050 0.03904367734

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 61.0054 0.0000
2 A 63.9138 0.0000
3 B2 282.1196 0.0272
4 B3 282.1271 0.0272
5 B1 299.4286 0.0000
6 A 299.7062 0.0000
7 A 346.6187 0.0000
8 B3 433.8479 0.0000
9 B2 433.8515 0.0000
10 B1 440.1941 0.0946
11 A 671.3289 0.0000
12 B2 780.3740 2.0416
13 B3 780.3799 2.0417
14 A 813.4895 0.0000
15 B1 813.9503 0.0000
16 B3 880.3375 0.0000
17 B2 880.3417 0.0000
18 B3 975.9992 1.5269
19 B2 975.9997 1.5271
20 A 1002.6314 0.0000
21 B1 1002.6779 0.0000
22 B1 1060.0180 5.9120
23 B1 1112.3385 0.0000
24 A 1118.8393 0.0000
25 B3 1126.0944 0.0000
26 B2 1126.0947 0.0000
27 A 1175.8689 0.0000
28 B2 1264.6299 3.9299
29 B3 1264.6347 3.9301
30 A 1278.9882 0.0000
31 B3 1327.9943 0.0000
32 B2 1327.9968 0.0000
33 B1 1334.5807 0.0000
34 A 1334.9073 0.0000
35 B1 1396.3027 0.0000
36 B3 1406.8682 0.0000
37 B2 1406.8687 0.0000
38 A 1414.8541 0.0000
39 B2 1422.9618 13.6330
40 B3 1422.9642 13.6339
41 A 1423.9471 0.0000
42 B1 1423.9852 0.0000
43 A 1505.8453 0.0000
44 B1 1505.9211 0.0000
45 B3 1514.6046 0.0007
46 B2 1514.6061 0.0006
47 B2 1516.2313 7.9353
48 B3 1516.2320 7.9352
49 B1 1524.6386 19.2777
50 A 1526.0924 0.0000
51 B1 3009.1622 47.9844
52 B3 3011.5164 0.0002
53 B2 3011.5182 0.0004
54 B2 3013.6771 23.1330
55 B3 3013.6844 23.1429
56 A 3013.9771 0.0000
57 B1 3013.9904 0.0000
58 A 3017.8492 0.0000
59 A 3046.8115 0.0000
60 B1 3046.8232 0.0000
61 B3 3050.8936 0.0008
62 B2 3050.8986 0.0012
63 B3 3054.0494 166.6398
64 B2 3054.0495 166.6527
65 B1 3060.6756 222.3226
66 A 3060.9206 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG