WebMO Job Summary

124649: 4. 4-tBu-cyclohexanone, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C10H18O
Symmetry C1
Basis 6-311+G(2d,p)
RM062X Energy -467.062484951 Hartree
ZPE 0.264203 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -466.786386 Hartree
Enthalpy -466.785442 Hartree
Free Energy -466.836187 Hartree
Cv 46.390 cal/mol-K
Entropy 106.801 cal/mol-K
Dipole Moment 3.5092 Debye
Server batch (127088)
CPU time 50459.2 sec

Geometry Sequence Energies

Step Energy  
0 -467.061904962  
1 -467.062368533  
2 -467.062401261  
3 -467.062427034  
4 -467.062453479  
5 -467.062472904  
6 -467.062479667  
7 -467.062483900  
8 -467.062484487  
9 -467.062484863  
10 -467.062485058  
11 -467.062484866  
12 -467.062485009  
13 -467.062484911  
14 -467.062484951  
15 -467.062484951  
16 -467.062484951  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.21106 0.07375302283
b 0.64635 0.02155991529
c 0.58468 0.01950282552

Partial Charges

Atom Symbol Charge
1 C -0.207317  
2 C -0.353037  
3 C -0.184588  
4 C -0.476651  
5 C 0.363174  
6 C -0.476150  
7 H 0.177978  
8 H 0.176912  
9 O -0.406917  
10 H 0.180321  
11 H 0.177693  
12 H 0.158440  
13 H 0.171398  
14 C 0.416205  
15 C -0.538412  
16 H 0.151572  
17 H 0.160177  
18 H 0.163084  
19 C -0.575282  
20 H 0.159348  
21 H 0.163601  
22 H 0.167746  
23 C -0.537335  
24 H 0.160950  
25 H 0.165519  
26 H 0.164525  
27 H 0.148939  
28 H 0.152049  
29 H 0.176060  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 22.8650 0.2132
2 A 57.0707 4.6459
3 A 150.7850 1.3626
4 A 160.6482 0.8568
5 A 198.1476 0.0702
6 A 231.8161 0.0305
7 A 258.9434 0.1145
8 A 291.6975 0.3704
9 A 308.0577 0.1262
10 A 333.5374 0.0891
11 A 352.9687 0.1028
12 A 388.9683 0.1745
13 A 421.2990 3.2230
14 A 426.2813 2.3083
15 A 440.9969 0.1091
16 A 479.0375 0.1956
17 A 515.4784 8.3406
18 A 537.3759 0.6013
19 A 686.8453 1.3835
20 A 762.7256 0.8670
21 A 767.2431 2.5097
22 A 791.9567 4.2589
23 A 855.1996 0.6978
24 A 911.9776 0.4630
25 A 937.7091 1.0728
26 A 945.8958 1.1459
27 A 949.4719 0.4764
28 A 956.8284 1.1027
29 A 966.0021 7.8202
30 A 1005.4100 5.6234
31 A 1037.5628 1.3237
32 A 1044.0611 0.8123
33 A 1052.1212 0.1547
34 A 1077.6375 1.2331
35 A 1130.2882 0.1628
36 A 1136.2465 1.4011
37 A 1193.7336 20.5833
38 A 1199.2024 0.7943
39 A 1251.3648 10.3569
40 A 1253.5788 11.0013
41 A 1272.1880 4.9896
42 A 1278.1949 3.0530
43 A 1291.9590 1.1892
44 A 1316.3122 2.3695
45 A 1336.7934 0.4988
46 A 1358.1496 5.6613
47 A 1368.3102 12.7126
48 A 1385.5890 5.8487
49 A 1401.2133 11.2219
50 A 1403.0776 7.8740
51 A 1405.2892 4.1316
52 A 1433.2061 8.3993
53 A 1461.9669 9.7826
54 A 1473.6793 12.9970
55 A 1482.8448 1.0918
56 A 1487.7520 1.8077
57 A 1491.1348 3.5889
58 A 1492.6397 1.1217
59 A 1509.6786 3.3043
60 A 1512.7917 5.7904
61 A 1517.2679 5.7533
62 A 1526.7216 15.3399
63 A 1841.0560 274.7993
64 A 2990.2334 16.2348
65 A 3034.3394 3.0731
66 A 3037.6769 12.4193
67 A 3038.6815 16.3178
68 A 3040.4211 6.6003
69 A 3043.6650 8.2995
70 A 3045.9906 5.3670
71 A 3051.9666 47.5654
72 A 3102.2237 12.1948
73 A 3106.6892 5.1264
74 A 3110.6328 19.5913
75 A 3111.1833 19.6583
76 A 3116.2279 52.8009
77 A 3118.4236 9.2020
78 A 3120.1347 15.6208
79 A 3120.8500 14.9425
80 A 3122.0962 22.2637
81 A 3123.2886 19.1220
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI