WebMO Job Summary

385355: C13H16O3, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C13H16O3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -730.903532091 Hartree
ZPE 0.266618 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -730.621904 Hartree
Enthalpy -730.620960 Hartree
Free Energy -730.681403 Hartree
Cv 56.818 cal/mol-K
Entropy 127.213 cal/mol-K
Dipole Moment 3.6254 Debye
Server class (386938)
CPU time 47138.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -730.867215619  
1 -730.896548794  
2 -730.901522641  
3 -730.902533044  
4 -730.903047884  
5 -730.903205616  
6 -730.903433157  
7 -730.903506398  
8 -730.903510903  
9 -730.903524527  
10 -730.903530978  
11 -730.903531494  
12 -730.903531579  
13 -730.903532085  
14 -730.903532091  
15 -730.903532091  
16 -730.903532091  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.22723 0.04093598646
b 0.23653 0.00788979154
c 0.20881 0.00696515187

Partial Charges

Atom Symbol Charge
1 C -0.070286  
2 C -0.107757  
3 O -0.459241  
4 C 0.855848  
5 C 0.244180  
6 C -0.190791  
7 C -0.081503  
8 C -0.267709  
9 C -0.759760  
10 H 0.101409  
11 H 0.085845  
12 H 0.089831  
13 H 0.089144  
14 H 0.123100  
15 C -0.225988  
16 C 0.067637  
17 C -0.402929  
18 H 0.118409  
19 H 0.133609  
20 H 0.139375  
21 O -0.326492  
22 C 0.077673  
23 C 0.051936  
24 O -0.296235  
25 H 0.113036  
26 H 0.109784  
27 H 0.101861  
28 H 0.108252  
29 H 0.139614  
30 H 0.139746  
31 H 0.149032  
32 H 0.149371  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 21.8489 0.2243
2 A 29.7506 0.7849
3 A 48.7507 1.0761
4 A 63.2451 1.2765
5 A 85.0011 6.7796
6 A 120.5536 1.7695
7 A 159.7237 0.1672
8 A 181.1917 3.7755
9 A 211.6721 2.0072
10 A 220.8154 3.3390
11 A 227.3379 0.8159
12 A 304.3975 5.2411
13 A 328.1198 3.7830
14 A 393.6453 4.1993
15 A 400.6886 3.4421
16 A 411.9148 0.0685
17 A 429.2697 1.1637
18 A 482.3588 14.1471
19 A 567.5378 10.7955
20 A 584.3981 7.3880
21 A 626.6483 11.7482
22 A 634.7431 2.7363
23 A 662.3340 2.3181
24 A 691.8244 2.5614
25 A 703.6530 37.2145
26 A 750.3297 13.6664
27 A 780.1877 5.0937
28 A 788.6185 37.1768
29 A 823.1007 5.4952
30 A 859.4914 0.0023
31 A 864.0068 35.5882
32 A 900.5811 13.7291
33 A 937.3163 5.2845
34 A 946.8498 0.3472
35 A 951.0727 13.1208
36 A 990.5335 0.2596
37 A 996.3991 41.0434
38 A 1007.0030 1.1214
39 A 1015.7345 2.4019
40 A 1021.1911 6.2470
41 A 1048.7210 6.4829
42 A 1051.2694 66.1848
43 A 1057.4941 26.0980
44 A 1087.6824 59.8814
45 A 1105.2779 6.6608
46 A 1114.4028 11.9125
47 A 1150.6843 108.8818
48 A 1152.0114 1.9312
49 A 1184.2949 1.9069
50 A 1200.5820 36.5985
51 A 1205.1877 6.9519
52 A 1219.7955 53.0860
53 A 1230.5059 10.9069
54 A 1246.2867 56.4975
55 A 1272.9291 65.0732
56 A 1323.0151 10.2529
57 A 1324.4410 74.6965
58 A 1335.6392 75.3793
59 A 1355.5366 17.6859
60 A 1374.2021 3.5589
61 A 1380.1588 4.4686
62 A 1404.5873 8.4334
63 A 1410.4229 24.0222
64 A 1466.0878 4.7085
65 A 1476.2192 7.1818
66 A 1482.9907 19.9478
67 A 1487.0505 4.1207
68 A 1492.0254 3.2230
69 A 1517.7831 2.6654
70 A 1525.9042 0.2002
71 A 1527.5629 0.3582
72 A 1617.7388 10.8274
73 A 1636.4426 19.3129
74 A 1734.7277 162.9874
75 A 3000.5922 40.7111
76 A 3009.4957 66.5642
77 A 3028.8780 27.6528
78 A 3041.0239 9.4863
79 A 3059.3936 1.4395
80 A 3060.2235 17.7845
81 A 3076.3295 47.6691
82 A 3096.4029 4.8190
83 A 3101.9367 28.1662
84 A 3111.3311 25.5777
85 A 3113.8752 18.7121
86 A 3162.0638 0.0680
87 A 3172.3023 9.2213
88 A 3182.7492 18.4566
89 A 3193.9912 8.7274
90 A 3197.8382 6.2542
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN