WebMO Job Summary

199566: C18H12O3 Diels-Alder adduct anthracene maleic anhydride, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C18H12O3
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -919.109137697 Hartree
ZPE 0.255038 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -918.839791 Hartree
Enthalpy -918.838847 Hartree
Free Energy -918.895426 Hartree
Cv 60.132 cal/mol-K
Entropy 119.081 cal/mol-K
Dipole Moment 4.7878 Debye
Server class (200620)
CPU time 35697.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -919.068794288  
1 -919.104505180  
2 -919.108322611  
3 -919.108025158  
4 -919.109065090  
5 -919.109134493  
6 -919.109137697  
7 -919.109137697  
8 -919.109137697  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.47767 0.01593335614
b 0.30335 0.01011866683
c 0.27176 0.00906493785

Partial Charges

Atom Symbol Charge
1 C 0.029364  
2 C -0.026413  
3 C -0.026413  
4 C -0.085573  
5 C -0.087815  
6 C -0.087815  
7 C -0.085573  
8 H 0.094195  
9 H 0.089147  
10 H 0.089147  
11 H 0.094195  
12 C 0.029364  
13 C -0.039339  
14 C -0.039339  
15 C -0.094044  
16 C -0.080207  
17 C -0.080207  
18 C -0.094044  
19 H 0.090502  
20 H 0.088699  
21 H 0.088699  
22 H 0.090502  
23 H 0.109798  
24 C 0.049373  
25 C 0.049373  
26 C 0.312256  
27 O -0.364576  
28 O -0.411101  
29 C 0.312256  
30 O -0.364576  
31 H 0.120184  
32 H 0.120184  
33 H 0.109798  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 54.6962 0.7942
2 A' 63.6701 1.1581
3 A' 83.2879 1.1307
4 A" 137.2051 0.3923
5 A' 145.4198 3.7685
6 A" 146.9066 0.3613
7 A" 168.5790 0.5243
8 A' 204.3054 2.6197
9 A" 278.5462 0.1496
10 A' 309.7814 4.7289
11 A' 356.5871 2.1068
12 A" 380.4480 0.0107
13 A' 408.5114 7.1859
14 A' 427.4481 1.6569
15 A" 444.7719 0.4055
16 A' 460.6257 0.3652
17 A" 517.4807 0.1816
18 A' 537.0869 40.6190
19 A" 551.3569 6.2486
20 A" 596.2557 0.0495
21 A' 621.5088 2.4500
22 A" 623.0066 12.2890
23 A' 624.0919 2.7359
24 A" 642.6001 3.8577
25 A' 654.0272 9.1020
26 A' 712.3444 13.4823
27 A" 726.5531 6.6014
28 A' 758.9778 18.3608
29 A" 767.0545 1.3802
30 A' 767.4611 59.4532
31 A" 784.3371 4.6599
32 A' 787.1590 12.4595
33 A' 806.4875 2.1881
34 A" 835.2083 0.0207
35 A' 856.2432 6.2503
36 A" 872.4435 2.2417
37 A" 886.7645 0.0356
38 A' 912.6701 0.2152
39 A" 915.5287 43.4838
40 A" 938.4630 98.4415
41 A" 946.3904 73.2961
42 A' 955.6763 0.3419
43 A' 960.0522 1.1285
44 A" 982.6504 20.7617
45 A" 993.5762 0.0904
46 A" 995.9408 0.0014
47 A' 1044.7760 1.9951
48 A' 1047.2250 4.1575
49 A' 1063.1442 0.4008
50 A" 1082.5080 109.0222
51 A" 1111.5687 0.1586
52 A" 1138.7849 8.8556
53 A' 1148.3528 2.2707
54 A" 1177.7326 1.7216
55 A' 1182.7479 1.0246
56 A" 1184.2504 4.4324
57 A' 1185.3999 0.0472
58 A' 1199.6576 4.1472
59 A' 1214.2702 13.4229
60 A" 1215.4638 0.7170
61 A' 1227.7846 115.1403
62 A' 1233.3166 86.2459
63 A" 1238.2324 0.2273
64 A' 1287.1802 1.1248
65 A" 1291.0577 2.3211
66 A" 1320.2889 1.2968
67 A' 1324.5102 6.7252
68 A" 1331.4052 1.3049
69 A' 1351.9211 0.9300
70 A" 1361.2551 0.0017
71 A' 1362.0507 1.3943
72 A" 1494.2004 7.9215
73 A" 1497.3845 1.0700
74 A' 1501.3777 26.9396
75 A' 1516.8933 5.4503
76 A' 1619.9135 1.0026
77 A' 1625.2684 0.1802
78 A" 1640.4545 0.0039
79 A" 1649.1607 0.3709
80 A" 1834.0966 540.1722
81 A' 1903.3124 171.8910
82 A" 3072.7215 2.0387
83 A' 3083.0700 7.9981
84 A" 3104.2236 17.0540
85 A' 3105.7893 0.8225
86 A" 3157.7927 4.6535
87 A' 3161.8464 0.5894
88 A" 3161.8628 1.5705
89 A' 3167.0559 1.3250
90 A" 3174.0985 15.0861
91 A" 3176.9496 15.9261
92 A' 3187.3157 20.4036
93 A' 3188.8456 14.8445
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER