WebMO Job Summary

124592: 14. A3, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C14H14
Symmetry C1
Basis 6-311+G(2d,p)
RM062X Energy -541.847022332 Hartree
ZPE 0.237131 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -541.597306 Hartree
Enthalpy -541.596362 Hartree
Free Energy -541.649974 Hartree
Cv 48.243 cal/mol-K
Entropy 112.835 cal/mol-K
Dipole Moment 0.0593 Debye
Server batch (127031)
CPU time 51589.7 sec

Geometry Sequence Energies

Step Energy  
0 -541.844524377  
1 -541.847012187  
2 -541.847018034  
3 -541.847019135  
4 -541.847019947  
5 -541.847020890  
6 -541.847022101  
7 -541.847022332  
8 -541.847022332  
9 -541.847022332  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.80675 0.09362310242
b 0.30105 0.01004194709
c 0.27878 0.00929909985

Partial Charges

Atom Symbol Charge
1 C -0.652623  
2 C 0.735508  
3 C -0.544015  
4 C -0.184108  
5 C 0.681580  
6 C -0.314695  
7 C -0.738854  
8 H 0.123863  
9 H 0.131447  
10 C 0.727505  
11 C -0.333646  
12 C -0.642851  
13 C 0.840190  
14 C -0.683046  
15 C -0.251932  
16 H 0.131275  
17 H 0.125615  
18 C -0.654121  
19 H 0.156116  
20 H 0.156132  
21 H 0.179101  
22 H 0.125708  
23 H 0.132249  
24 H 0.131702  
25 H 0.127125  
26 H 0.152848  
27 H 0.178378  
28 H 0.163548  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 50.4264 0.7089
2 A 57.4794 0.4919
3 A 62.6056 0.0101
4 A 67.6934 0.0297
5 A 86.2469 0.3369
6 A 161.1606 0.0232
7 A 230.1769 0.4180
8 A 271.1089 0.0018
9 A 313.5157 0.4897
10 A 342.6145 0.8248
11 A 381.9443 0.1336
12 A 416.6026 0.4848
13 A 422.9205 0.0123
14 A 431.1564 5.6338
15 A 515.8692 22.9165
16 A 533.0313 2.1938
17 A 556.8850 4.9225
18 A 650.1980 0.3467
19 A 660.5968 0.4647
20 A 670.4262 0.0262
21 A 736.6314 0.2847
22 A 747.3609 1.3921
23 A 809.3297 3.0372
24 A 826.3086 73.4638
25 A 843.9541 0.0999
26 A 861.4448 0.7213
27 A 862.1818 0.3940
28 A 864.3181 7.0535
29 A 973.7434 0.8483
30 A 983.0292 0.2954
31 A 992.2539 0.7457
32 A 994.0913 0.0045
33 A 1011.2166 1.0412
34 A 1013.4642 0.4420
35 A 1029.8786 10.1802
36 A 1046.1654 0.0704
37 A 1066.5164 4.3762
38 A 1067.1139 3.1687
39 A 1068.5834 10.0286
40 A 1141.6426 0.8476
41 A 1144.9655 10.7517
42 A 1209.4969 4.4017
43 A 1214.1743 0.0061
44 A 1249.1587 2.3341
45 A 1253.1398 0.1194
46 A 1286.6583 0.8082
47 A 1310.7332 0.3792
48 A 1327.0470 0.0078
49 A 1341.8703 0.9252
50 A 1343.6615 0.0470
51 A 1417.3741 0.3377
52 A 1419.3454 0.2055
53 A 1442.1468 2.3028
54 A 1461.6552 0.0713
55 A 1493.0409 14.0276
56 A 1493.8384 0.9503
57 A 1498.0045 18.4098
58 A 1504.1495 1.9878
59 A 1550.4322 69.7083
60 A 1580.6304 0.0370
61 A 1627.8749 1.6621
62 A 1649.4631 0.1271
63 A 1690.6721 0.0099
64 A 1691.5736 1.1496
65 A 3051.8871 23.8485
66 A 3057.5424 25.3647
67 A 3115.6834 10.2277
68 A 3120.4121 8.8114
69 A 3138.6577 9.0787
70 A 3144.9499 9.3162
71 A 3168.1033 15.6243
72 A 3169.7580 5.4547
73 A 3171.6088 12.8597
74 A 3173.5036 4.2560
75 A 3185.4183 2.8705
76 A 3188.1202 0.9494
77 A 3188.6370 14.9962
78 A 3191.3095 1.1227
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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