WebMO Job Summary

238649: C15H13O3N trans-Knoevenagel 1 Cs (chloroform), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Chloroform)
Method B3LYP
Stoichiometry C15H13NO3
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -860.003145945 Hartree
ZPE 0.248586 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -859.738110 Hartree
Enthalpy -859.737166 Hartree
Free Energy -859.801182 Hartree
Cv 62.445 cal/mol-K
Entropy 134.732 cal/mol-K
Dipole Moment 10.3694 Debye
Server class (239553)
CPU time 22571.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -860.003145945  
1 -860.003145945  
2 -860.003145945  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.09017 0.06972056649
b 0.09891 0.00329928247
c 0.09450 0.00315218070

Partial Charges

Atom Symbol Charge
1 C -0.164860  
2 O -0.464255  
3 C 0.271513  
4 C -0.313359  
5 C -0.436932  
6 C 0.689929  
7 C -0.414853  
8 C -0.028111  
9 H 0.108128  
10 H 0.102635  
11 C 0.069076  
12 C -0.016046  
13 C 0.939370  
14 C -0.536079  
15 C -0.290847  
16 C 0.644564  
17 C -0.500985  
18 C -0.575774  
19 H 0.108428  
20 H 0.141417  
21 N -0.045567  
22 O -0.194617  
23 O -0.191908  
24 H 0.142677  
25 H 0.110369  
26 H 0.097665  
27 H 0.099302  
28 H 0.103112  
29 H 0.105317  
30 H 0.148408  
31 H 0.146142  
32 H 0.146142  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 21.2531 0.0046
2 A" 31.6491 1.0803
3 A' 48.6179 0.7782
4 A" 53.7730 0.9777
5 A" 61.4694 2.1387
6 A" 108.4738 2.4579
7 A" 147.7681 2.9899
8 A' 150.6374 2.4168
9 A" 181.9507 2.6727
10 A' 186.8561 1.5570
11 A" 244.6017 0.7145
12 A' 248.2516 5.7720
13 A" 303.1504 0.0117
14 A' 314.9584 3.9183
15 A" 374.4438 0.1793
16 A' 396.0814 23.9292
17 A" 420.0276 0.0099
18 A" 428.4141 0.0007
19 A' 454.8286 1.5657
20 A' 485.6804 0.4154
21 A" 495.7795 1.4686
22 A' 541.2239 3.2233
23 A" 541.7663 40.4284
24 A' 566.1732 68.2064
25 A' 644.9515 2.7263
26 A' 651.9900 2.1870
27 A' 681.5567 12.3970
28 A" 707.6793 18.6762
29 A" 739.1631 7.5440
30 A" 773.5866 16.3416
31 A' 775.8925 6.6179
32 A" 817.3020 6.0547
33 A" 832.8866 3.8397
34 A' 836.5311 21.2685
35 A" 840.3369 27.5768
36 A" 862.6930 73.0186
37 A' 865.6851 24.0882
38 A' 889.2037 17.7665
39 A" 904.5462 9.3949
40 A" 956.4560 2.8208
41 A" 974.7534 2.8772
42 A" 985.9920 13.1167
43 A" 990.2414 1.2347
44 A" 998.7563 32.4240
45 A' 1022.9584 0.0183
46 A' 1025.0320 1.6302
47 A' 1041.3941 134.1248
48 A' 1119.4708 814.0863
49 A' 1134.6250 22.4301
50 A' 1140.1402 4.6671
51 A" 1169.5984 1.1765
52 A' 1194.3095 715.9260
53 A' 1203.8875 11.8584
54 A' 1207.8583 71.7395
55 A' 1217.2975 77.1616
56 A' 1253.0384 89.4163
57 A' 1276.2004 692.5133
58 A' 1296.7979 268.9779
59 A' 1324.3825 2101.7920
60 A' 1334.2772 70.2207
61 A' 1338.4286 35.7834
62 A' 1347.5617 25.2734
63 A' 1358.9383 14.6750
64 A' 1380.9910 9.7570
65 A' 1446.3679 36.5448
66 A' 1459.4403 57.9592
67 A' 1474.9917 15.9290
68 A" 1489.2680 12.2594
69 A' 1499.4101 49.8026
70 A' 1511.9046 417.3206
71 A' 1525.7741 9.7011
72 A' 1544.2844 213.3537
73 A' 1595.2772 304.6720
74 A' 1612.9852 283.7136
75 A' 1616.5271 773.1527
76 A' 1642.4594 56.9692
77 A' 1670.2452 53.8170
78 A' 3020.6186 99.8288
79 A" 3084.2603 35.5872
80 A' 3142.3661 1.9331
81 A' 3142.5045 23.2813
82 A' 3153.7222 31.3457
83 A' 3165.3439 10.5547
84 A' 3177.1658 4.9798
85 A' 3177.8944 8.7656
86 A' 3191.6121 15.4237
87 A' 3193.2352 6.0543
88 A' 3209.8097 16.3528
89 A' 3221.5511 0.5434
90 A' 3222.4318 0.6040
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726)