WebMO Job Summary

237239: C15H13O3N trans-Knoevenagel 1 Cs (H2O), 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=Water)
Method B3LYP
Stoichiometry C15H13NO3
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -860.007216369 Hartree
ZPE 0.248446 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -859.742300 Hartree
Enthalpy -859.741355 Hartree
Free Energy -859.805452 Hartree
Cv 62.501 cal/mol-K
Entropy 134.903 cal/mol-K
Dipole Moment 11.1676 Debye
Server class (238144)
CPU time 22420 sec

Geometry Sequence Energies

Step Energy (au)  
0 -860.006902520  
1 -860.007152950  
2 -860.007209166  
3 -860.007216369  
4 -860.007216369  
5 -860.007216369  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.08771 0.06963850972
b 0.09896 0.00330095029
c 0.09454 0.00315351496

Partial Charges

Atom Symbol Charge
1 C -0.167583  
2 O -0.474846  
3 C 0.283632  
4 C -0.331872  
5 C -0.452195  
6 C 0.674024  
7 C -0.409761  
8 C -0.025337  
9 H 0.117194  
10 H 0.111378  
11 C 0.070329  
12 C -0.019938  
13 C 0.934577  
14 C -0.544273  
15 C -0.286225  
16 C 0.645656  
17 C -0.501841  
18 C -0.581732  
19 H 0.117919  
20 H 0.143807  
21 N -0.032381  
22 O -0.213829  
23 O -0.210993  
24 H 0.144958  
25 H 0.118775  
26 H 0.107674  
27 H 0.110205  
28 H 0.111660  
29 H 0.109817  
30 H 0.150581  
31 H 0.150311  
32 H 0.150311  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 20.8368 0.0590
2 A" 31.0393 1.3298
3 A' 49.3257 0.9225
4 A" 54.5628 1.7212
5 A" 60.3169 1.9492
6 A" 105.8819 2.8097
7 A" 147.7248 3.7607
8 A' 151.2193 3.5648
9 A" 180.5290 2.8340
10 A' 186.4791 2.0956
11 A" 240.1545 1.0695
12 A' 248.1376 7.6872
13 A" 302.5705 0.0274
14 A' 315.0056 5.2408
15 A" 374.0431 0.1873
16 A' 396.2284 29.6928
17 A" 419.6316 0.0151
18 A" 428.3610 0.0004
19 A' 454.4832 1.6814
20 A' 485.5790 0.4543
21 A" 495.5220 1.9130
22 A" 541.1070 51.0826
23 A' 541.7527 3.9599
24 A' 565.8487 87.0841
25 A' 644.1128 3.7969
26 A' 651.2055 2.4960
27 A' 681.2612 16.4248
28 A" 708.2180 23.6322
29 A" 739.7691 9.7720
30 A" 773.9538 19.0416
31 A' 774.9803 8.5221
32 A" 816.4616 6.8208
33 A" 829.8503 2.8312
34 A' 835.9345 21.9180
35 A" 839.6397 39.9418
36 A" 861.9299 89.3953
37 A' 864.7119 22.7517
38 A' 888.4532 17.4174
39 A" 906.0646 11.2482
40 A" 959.4022 4.1778
41 A" 976.5264 3.0186
42 A" 986.6021 14.0712
43 A" 990.9766 1.4520
44 A" 999.8032 43.5841
45 A' 1022.2761 0.1217
46 A' 1023.5642 2.8885
47 A' 1035.9762 156.8218
48 A' 1115.7759 1383.1934
49 A' 1134.8926 26.4479
50 A' 1139.5261 4.3287
51 A" 1168.2575 1.3450
52 A' 1190.8812 1040.6161
53 A' 1202.9055 8.8701
54 A' 1206.9519 131.7194
55 A' 1216.6971 123.2885
56 A' 1253.3564 164.2616
57 A' 1273.0738 845.0052
58 A' 1296.2341 699.2302
59 A' 1310.2489 2426.9600
60 A' 1333.8818 4.5105
61 A' 1338.3196 38.3643
62 A' 1347.1282 38.0188
63 A' 1358.3109 3.4468
64 A' 1381.6023 15.6238
65 A' 1444.2938 52.0239
66 A' 1457.3932 84.8106
67 A' 1473.9944 18.2013
68 A" 1486.5619 13.8161
69 A' 1495.8665 352.4253
70 A' 1496.3206 213.2600
71 A' 1524.4710 4.1586
72 A' 1542.6507 247.6792
73 A' 1592.8445 481.0625
74 A' 1609.3234 432.6601
75 A' 1612.6028 803.0547
76 A' 1639.4814 50.4304
77 A' 1667.2432 67.6981
78 A' 3024.6248 109.0503
79 A" 3089.6191 40.9795
80 A' 3144.5153 25.4555
81 A' 3146.4668 1.8731
82 A' 3157.3072 36.0504
83 A' 3167.6318 12.6561
84 A' 3177.7390 6.5106
85 A' 3180.9755 9.3794
86 A' 3191.7008 19.9023
87 A' 3196.1296 6.3729
88 A' 3211.5833 17.2156
89 A' 3223.6333 0.1829
90 A' 3224.0177 0.5255
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE