WebMO Job Summary

124464: 14. A1,B3, 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 C14H14O
Symmetry C1
Basis 6-311+G(2d,p)
RM062X Energy -617.055204909 Hartree
ZPE 0.242593 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -616.799340 Hartree
Enthalpy -616.798396 Hartree
Free Energy -616.853403 Hartree
Cv 51.196 cal/mol-K
Entropy 115.773 cal/mol-K
Dipole Moment 1.1966 Debye
Server batch (126904)
CPU time 84382.8 sec

Geometry Sequence Energies

Step Energy  
0 -617.054750208  
1 -617.055123708  
2 -617.055169855  
3 -617.055178385  
4 -617.055179533  
5 -617.055179784  
6 -617.055180168  
7 -617.055180686  
8 -617.055181464  
9 -617.055182282  
10 -617.055188879  
11 -617.055195531  
12 -617.055202635  
13 -617.055202144  
14 -617.055186254  
15 -617.055204372  
16 -617.055204873  
17 -617.055204379  
18 -617.055204909  
19 -617.055204909  
20 -617.055204909  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.59290 0.08648983424
b 0.23849 0.00795517011
c 0.22299 0.00743814576

Partial Charges

Atom Symbol Charge
1 C -0.673639  
2 C 0.717936  
3 C -0.390062  
4 C -0.545262  
5 C 0.859689  
6 C -0.485200  
7 C -0.470063  
8 H 0.123879  
9 H 0.130046  
10 C 0.843096  
11 C -0.278463  
12 C -0.358160  
13 C -0.008389  
14 C 0.062328  
15 C -0.710529  
16 H 0.131001  
17 H 0.124298  
18 O -0.292389  
19 C -0.277006  
20 H 0.165070  
21 H 0.161003  
22 H 0.160352  
23 H 0.129648  
24 H 0.133200  
25 H 0.132371  
26 H 0.124645  
27 H 0.155463  
28 H 0.178701  
29 H 0.156434  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 42.0392 1.9015
2 A 58.2860 0.1161
3 A 68.5371 0.1683
4 A 78.8635 0.5175
5 A 97.0487 1.3444
6 A 159.6680 1.4955
7 A 221.6220 0.4664
8 A 244.7001 0.2272
9 A 271.5618 0.9577
10 A 287.3302 1.4798
11 A 336.9255 0.5977
12 A 388.2083 3.3799
13 A 419.0919 0.3595
14 A 432.4244 0.6044
15 A 439.2374 0.0859
16 A 480.1337 1.9597
17 A 525.3371 23.4988
18 A 556.6572 14.2774
19 A 563.5406 5.9541
20 A 648.2021 0.9438
21 A 659.3802 0.9059
22 A 674.3321 9.6380
23 A 737.8860 0.3499
24 A 756.1989 2.6791
25 A 812.5473 4.1318
26 A 832.8534 63.1791
27 A 842.0379 7.8363
28 A 847.7935 9.3408
29 A 858.0119 0.0400
30 A 871.9187 22.4491
31 A 965.9473 0.3030
32 A 976.8954 0.3257
33 A 989.3122 0.3301
34 A 993.7498 0.2187
35 A 1008.4606 0.0596
36 A 1024.6121 4.6478
37 A 1041.7952 1.3373
38 A 1065.5211 0.6801
39 A 1068.6094 12.3666
40 A 1110.2633 45.7741
41 A 1140.1790 2.5345
42 A 1142.9559 11.3505
43 A 1180.6286 1.2422
44 A 1203.4144 34.9907
45 A 1211.2476 1.5597
46 A 1215.9232 11.9290
47 A 1250.9095 3.7273
48 A 1285.2133 49.5285
49 A 1303.7632 104.0531
50 A 1320.3602 36.9840
51 A 1335.2758 80.7611
52 A 1339.2420 2.9182
53 A 1347.4866 84.9981
54 A 1417.3718 0.1373
55 A 1445.2476 2.7307
56 A 1470.8223 1.0546
57 A 1481.9565 12.0399
58 A 1492.1501 7.0449
59 A 1501.3175 12.0102
60 A 1505.3179 9.4343
61 A 1514.1714 32.6090
62 A 1552.1735 202.9729
63 A 1582.5278 33.7669
64 A 1633.1154 2.6959
65 A 1654.0334 8.7262
66 A 1689.9293 43.6623
67 A 1691.7526 35.6190
68 A 3036.4733 48.6411
69 A 3053.7401 26.6812
70 A 3103.2301 23.7223
71 A 3118.8268 8.4007
72 A 3130.7416 8.9817
73 A 3157.6840 15.7085
74 A 3165.1248 16.4608
75 A 3165.5491 3.9485
76 A 3179.2610 2.8144
77 A 3182.9012 10.3740
78 A 3184.9547 0.1217
79 A 3196.8210 3.9485
80 A 3211.1717 2.0410
81 A 3233.4951 5.2200
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Everything starts as somebody's daydream. -- Larry Niven