WebMO Job Summary

124500: C12H16O axial phenoxycyclophexane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C12H16O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -542.143137201 Hartree
ZPE 0.256947 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -541.875088 Hartree
Enthalpy -541.874144 Hartree
Free Energy -541.923872 Hartree
Cv 44.976 cal/mol-K
Entropy 104.662 cal/mol-K
Dipole Moment 1.2402 Debye
Server batch (126939)
CPU time 8107.2 sec

Geometry Sequence Energies

Step Energy  
0 -542.117666249  
1 -542.139892329  
2 -542.140508396  
3 -542.140685017  
4 -542.140834886  
5 -542.140897818  
6 -542.140950843  
7 -542.130532346  
8 -542.141328338  
9 -542.140333311  
10 -542.140638932  
11 -542.139437436  
12 -542.141330124  
13 -542.140987652  
14 -542.141513719  
15 -542.141378605  
16 -542.141598149  
17 -542.141153698  
18 -542.141842989  
19 -542.142605858  
20 -542.142876207  
21 -542.142995910  
22 -542.143059076  
23 -542.143100544  
24 -542.143128521  
25 -542.143136274  
26 -542.143137269  
27 -542.143137201  
28 -542.143137201  
29 -542.143137201  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.00776 0.06697166478
b 0.41915 0.01398133905
c 0.40305 0.01344430086

Partial Charges

Atom Symbol Charge
1 C -0.259727  
2 C -0.260001  
3 C -0.260191  
4 C -0.273808  
5 C 0.128482  
6 C -0.282294  
7 H 0.146820  
8 H 0.130643  
9 O -0.542283  
10 C 0.381414  
11 C -0.179571  
12 C -0.132012  
13 C -0.134639  
14 C -0.138940  
15 C -0.191658  
16 H 0.133084  
17 H 0.127222  
18 H 0.123363  
19 H 0.128018  
20 H 0.133197  
21 H 0.129198  
22 H 0.130802  
23 H 0.145927  
24 H 0.150169  
25 H 0.130414  
26 H 0.124081  
27 H 0.132426  
28 H 0.148458  
29 H 0.131406  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 33.6388 0.3532
2 A 69.0852 0.0027
3 A 91.1754 0.1435
4 A 165.9521 1.0681
5 A 203.3127 0.6661
6 A 238.5021 0.2320
7 A 267.7299 0.5176
8 A 356.6131 0.2293
9 A 370.3464 1.6210
10 A 424.7242 0.0170
11 A 451.3114 0.6706
12 A 467.2777 0.5577
13 A 490.5853 2.0179
14 A 521.7255 3.2582
15 A 587.6369 3.9378
16 A 628.6345 0.6442
17 A 667.3174 0.8629
18 A 703.5520 10.0770
19 A 764.6534 53.5153
20 A 788.6322 0.3085
21 A 808.3170 3.4537
22 A 815.8314 4.3040
23 A 832.3248 0.1373
24 A 867.7592 3.8076
25 A 879.7966 1.7998
26 A 890.1250 3.7187
27 A 895.3416 2.4653
28 A 951.1275 3.6543
29 A 955.8810 0.0499
30 A 980.0145 0.2447
31 A 992.7200 66.3140
32 A 1013.3476 3.5373
33 A 1043.1557 8.4332
34 A 1046.3415 0.2941
35 A 1056.8078 25.3695
36 A 1060.3586 0.4451
37 A 1092.8013 0.1994
38 A 1113.0994 5.6984
39 A 1152.1133 1.1399
40 A 1167.2350 22.7954
41 A 1185.0194 5.5991
42 A 1188.7292 3.0642
43 A 1209.1322 21.4920
44 A 1280.6780 8.9865
45 A 1283.5174 314.6925
46 A 1305.5035 6.8792
47 A 1312.8815 12.9482
48 A 1345.1049 27.6482
49 A 1364.6957 5.4969
50 A 1371.6546 5.3169
51 A 1375.3132 2.5231
52 A 1385.2146 17.9997
53 A 1401.3396 0.0221
54 A 1411.5086 2.5671
55 A 1415.1368 2.3989
56 A 1423.2800 23.1505
57 A 1503.1704 0.8491
58 A 1504.0251 1.6018
59 A 1513.0666 1.3631
60 A 1515.9881 4.2139
61 A 1520.6484 8.7238
62 A 1534.5091 11.5866
63 A 1545.5375 113.8829
64 A 1642.2259 22.9636
65 A 1663.5611 90.9528
66 A 3016.6218 29.4552
67 A 3030.7765 10.3010
68 A 3034.2471 5.6144
69 A 3045.9997 12.8595
70 A 3047.7094 33.8319
71 A 3050.2607 67.4973
72 A 3071.7117 62.0469
73 A 3083.6008 48.5401
74 A 3087.3137 20.5523
75 A 3092.6648 16.8033
76 A 3096.1445 94.0062
77 A 3182.0688 3.3612
78 A 3189.5228 16.7796
79 A 3206.8443 33.7996
80 A 3214.8481 12.9933
81 A 3227.9767 9.8254
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON.