WebMO Job Summary

509388: C7H13Cl R,S-1-chloro-2-methylcyclohexane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H13Cl
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -734.793452982 Hartree
ZPE 0.190264 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -734.595052 Hartree
Enthalpy -734.594107 Hartree
Free Energy -734.635743 Hartree
Cv 31.757 cal/mol-K
Entropy 87.629 cal/mol-K
Dipole Moment 2.2816 Debye
Server batch (522428)
CPU time 4394 sec

Geometry Sequence Energies

Step Energy  
0 -733.975919289  
1 -734.292590310  
2 -734.590236348  
3 -734.636160460  
4 -734.723898392  
5 -734.769630318  
6 -734.785313718  
7 -734.789551810  
8 -734.787640114  
9 -734.792764309  
10 -734.793332148  
11 -734.793446094  
12 -734.793452222  
13 -734.793452899  
14 -734.793452982  
15 -734.793452982  
16 -734.793452982  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.98729 0.06628885907
b 1.62067 0.05405973222
c 1.13187 0.03775511924

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 119.1900 0.6291
2 A 178.0292 0.5157
3 A 209.9578 1.1736
4 A 231.0711 0.3831
5 A 289.1616 0.9904
6 A 315.4260 0.5182
7 A 368.9674 0.3362
8 A 415.7361 0.3052
9 A 473.5768 0.2270
10 A 516.7287 13.1427
11 A 558.1902 4.5133
12 A 690.3580 21.9713
13 A 772.3753 7.2366
14 A 838.1032 7.5275
15 A 852.2864 1.2227
16 A 887.5695 5.6809
17 A 910.3679 1.9375
18 A 974.9548 5.9940
19 A 985.0456 3.1827
20 A 1013.3204 4.1490
21 A 1048.1834 0.4767
22 A 1096.7767 1.1618
23 A 1105.0071 0.0345
24 A 1119.3988 1.0261
25 A 1146.2686 2.2915
26 A 1172.7704 1.5308
27 A 1246.4141 2.1383
28 A 1261.8656 7.1210
29 A 1292.1577 4.4877
30 A 1312.8920 17.9364
31 A 1341.1551 3.1854
32 A 1351.2435 0.8476
33 A 1376.7538 4.2046
34 A 1388.3509 4.0128
35 A 1402.4709 0.5651
36 A 1406.6638 4.1919
37 A 1416.3664 0.0732
38 A 1441.4163 3.3664
39 A 1506.3074 3.3432
40 A 1515.6770 3.6688
41 A 1518.3986 4.8932
42 A 1524.6740 7.8017
43 A 1531.0515 1.9645
44 A 1534.1312 5.5316
45 A 2983.5637 14.7857
46 A 3019.0071 18.4917
47 A 3022.6231 35.8770
48 A 3041.5557 16.8180
49 A 3049.6609 35.8110
50 A 3050.2365 21.9491
51 A 3073.3255 51.4655
52 A 3081.3671 28.4053
53 A 3090.6549 42.9963
54 A 3098.1934 32.3474
55 A 3106.2724 12.9734
56 A 3110.8732 42.5748
57 A 3132.0026 22.5882
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

In the beginning there was nothing, which exploded.