WebMO Job Summary

238648: C15H13O3N cis-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 C1
Basis 6-311+G(2d,p)
RB3LYP Energy -859.993499761 Hartree
ZPE 0.248786 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -859.728471 Hartree
Enthalpy -859.727527 Hartree
Free Energy -859.791059 Hartree
Cv 62.207 cal/mol-K
Entropy 133.715 cal/mol-K
Dipole Moment 8.8818 Debye
Server class (239552)
CPU time 43145.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -859.993493556  
1 -859.992788775  
2 -859.993499345  
3 -859.993499166  
4 -859.993499665  
5 -859.993499761  
6 -859.993499761  
7 -859.993499761  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.76374 0.02547562421
b 0.15672 0.00522761650
c 0.13534 0.00451445646

Partial Charges

Atom Symbol Charge
1 C -0.171296  
2 O -0.466172  
3 C 0.335630  
4 C -0.288438  
5 C -0.531989  
6 C 0.897077  
7 C -0.282993  
8 C -0.062105  
9 H 0.108098  
10 H 0.101585  
11 C -0.337521  
12 C -0.499227  
13 C 1.339740  
14 C -0.469965  
15 C -0.244642  
16 C 0.765991  
17 C -0.356543  
18 C -0.825365  
19 H 0.129077  
20 H 0.144385  
21 N -0.048195  
22 O -0.187123  
23 O -0.186803  
24 H 0.144397  
25 H 0.112044  
26 H 0.109364  
27 H 0.108455  
28 H 0.117477  
29 H 0.106184  
30 H 0.147768  
31 H 0.145812  
32 H 0.145294  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 23.0020 1.3612
2 A 26.5046 0.1544
3 A 44.7215 0.1814
4 A 61.8783 0.6861
5 A 82.9667 3.3311
6 A 102.5874 5.4731
7 A 131.5053 0.2323
8 A 169.3637 0.3819
9 A 181.4966 1.0459
10 A 229.1591 0.5647
11 A 246.2408 4.0559
12 A 275.0758 4.0124
13 A 298.5187 1.9097
14 A 321.8731 6.6948
15 A 383.8054 2.0939
16 A 412.3958 16.6727
17 A 420.0434 0.6909
18 A 429.2280 0.9785
19 A 449.5235 11.8411
20 A 507.7320 50.9785
21 A 521.8971 10.0982
22 A 538.5107 22.8631
23 A 571.0261 5.3054
24 A 601.1164 1.7966
25 A 640.6137 4.2192
26 A 652.4965 1.3120
27 A 685.8645 13.7027
28 A 712.9310 5.2789
29 A 730.0592 27.8328
30 A 761.8198 9.7128
31 A 766.3973 8.0652
32 A 790.8517 20.5595
33 A 817.3826 13.4997
34 A 821.0833 8.3205
35 A 842.2420 1.2200
36 A 847.2759 49.7227
37 A 864.2471 97.4804
38 A 871.9885 15.0172
39 A 905.5380 70.6861
40 A 959.8337 8.6528
41 A 983.8773 8.6238
42 A 990.7602 0.4819
43 A 999.2875 0.1585
44 A 1002.2157 56.0933
45 A 1025.6641 0.2643
46 A 1029.3581 3.6274
47 A 1042.6457 104.5774
48 A 1118.8591 276.8429
49 A 1134.1559 14.4102
50 A 1139.1154 14.3100
51 A 1169.4619 1.5475
52 A 1171.8446 50.0391
53 A 1199.0461 158.4758
54 A 1202.8763 4.5688
55 A 1205.6458 31.7806
56 A 1233.1782 5.1186
57 A 1263.9621 118.9573
58 A 1277.3591 511.6777
59 A 1325.2171 95.0577
60 A 1337.0245 1151.4548
61 A 1337.9972 82.4931
62 A 1344.3286 44.7446
63 A 1358.0684 23.9058
64 A 1434.2917 4.0564
65 A 1447.9304 39.6520
66 A 1466.1632 3.8768
67 A 1474.9287 12.8597
68 A 1488.8806 12.4894
69 A 1498.6276 43.0615
70 A 1518.4295 460.1702
71 A 1525.3127 27.9399
72 A 1542.8001 141.4964
73 A 1596.6672 31.7643
74 A 1616.7996 38.3189
75 A 1622.1145 395.8940
76 A 1640.4704 150.6422
77 A 1659.8378 37.3594
78 A 3018.3793 86.2429
79 A 3080.9059 37.3513
80 A 3121.4269 2.8239
81 A 3140.7618 23.8850
82 A 3141.6281 24.1665
83 A 3164.3116 16.4755
84 A 3178.3271 9.2677
85 A 3180.3482 8.0787
86 A 3195.7077 5.8769
87 A 3202.2633 2.1303
88 A 3208.9727 12.4096
89 A 3222.4133 1.1720
90 A 3222.9992 1.8861
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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