WebMO Job Summary

93434: Knoevenagel condensation product of p-anisaldehyde and benzyl cy, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C16H13NO
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -747.474617105 Hartree
ZPE 0.247291 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -747.211896 Hartree
Enthalpy -747.210952 Hartree
Free Energy -747.271758 Hartree
Cv 59.234 cal/mol-K
Entropy 127.977 cal/mol-K
Dipole Moment 3.1400 Debye
Server class (94195)
CPU time 3597.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -747.473717456  
1 -747.473960198  
2 -747.474172285  
3 -747.472607627  
4 -747.474518675  
5 -747.474581194  
6 -747.474611259  
7 -747.474614578  
8 -747.474615942  
9 -747.474616645  
10 -747.474616959  
11 -747.474617105  
12 -747.474617105  
13 -747.474617105  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.31480 0.04385700724
b 0.16428 0.00547979096
c 0.14782 0.00493074446

Partial Charges

Atom Symbol Charge
1 C -0.220723  
2 O -0.500381  
3 C 0.384729  
4 C -0.174422  
5 C -0.190551  
6 C 0.182832  
7 C -0.197641  
8 C -0.200332  
9 H 0.143342  
10 H 0.175279  
11 C -0.221161  
12 C 0.081826  
13 C 0.132518  
14 C -0.182704  
15 C -0.132747  
16 C -0.124936  
17 C -0.134035  
18 C -0.177969  
19 H 0.132891  
20 H 0.133368  
21 H 0.133251  
22 H 0.136815  
23 H 0.154778  
24 C 0.269475  
25 N -0.524206  
26 H 0.144983  
27 H 0.136382  
28 H 0.145028  
29 H 0.175437  
30 H 0.159824  
31 H 0.159051  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 26.50 (27.6004) 2.5038
2 A 35.79 (37.2830) 0.2192
3 A 46.92 (48.8732) 0.7630
4 A 70.97 (73.9309) 1.3489
5 A 91.61 (95.4242) 3.4916
6 A 127.85 (133.1719) 3.4071
7 A 141.71 (147.6160) 2.5344
8 A 156.39 (162.9011) 1.3801
9 A 212.20 (221.0467) 0.2182
10 A 239.10 (249.0644) 0.8244
11 A 249.58 (259.9819) 1.0826
12 A 274.47 (285.9026) 1.9328
13 A 308.19 (321.0263) 2.4573
14 A 362.86 (377.9816) 1.2759
15 A 387.35 (403.4904) 0.3097
16 A 400.24 (416.9184) 0.0429
17 A 406.73 (423.6741) 0.0854
18 A 430.38 (448.3142) 9.5527
19 A 469.84 (489.4168) 1.1720
20 A 490.35 (510.7823) 12.3368
21 A 521.91 (543.6592) 16.7807
22 A 537.35 (559.7437) 32.7261
23 A 608.51 (633.8675) 0.2252
24 A 619.75 (645.5746) 0.9039
25 A 634.56 (660.9952) 1.4953
26 A 650.68 (677.7960) 3.9652
27 A 681.30 (709.6908) 22.3993
28 A 703.23 (732.5350) 3.1183
29 A 744.09 (775.0923) 14.4455
30 A 750.15 (781.4112) 13.6057
31 A 765.13 (797.0130) 9.0070
32 A 793.20 (826.2463) 0.6766
33 A 812.51 (846.3655) 44.3743
34 A 821.90 (856.1506) 2.6021
35 A 828.85 (863.3827) 2.7188
36 A 889.42 (926.4839) 10.0966
37 A 905.20 (942.9157) 3.7017
38 A 923.12 (961.5844) 0.2923
39 A 932.14 (970.9818) 0.4139
40 A 933.91 (972.8247) 2.8371
41 A 957.58 (997.4841) 0.2433
42 A 975.58 (1016.2319) 2.4218
43 A 980.29 (1021.1314) 4.1285
44 A 988.42 (1029.6059) 0.2527
45 A 1022.84 (1065.4580) 3.0633
46 A 1030.93 (1073.8891) 72.0276
47 A 1075.30 (1120.1056) 2.6033
48 A 1108.94 (1155.1443) 6.2735
49 A 1136.16 (1183.5014) 0.7571
50 A 1147.23 (1195.0287) 0.3748
51 A 1167.69 (1216.3462) 149.4176
52 A 1169.68 (1218.4163) 27.4422
53 A 1174.36 (1223.2923) 4.8937
54 A 1194.62 (1244.3966) 3.3346
55 A 1232.64 (1284.0016) 17.7460
56 A 1261.99 (1314.5680) 371.6725
57 A 1278.31 (1331.5700) 6.1326
58 A 1304.08 (1358.4212) 40.5602
59 A 1310.15 (1364.7401) 53.9957
60 A 1319.87 (1374.8644) 17.3625
61 A 1359.40 (1416.0394) 67.0019
62 A 1414.58 (1473.5160) 8.3566
63 A 1437.11 (1496.9900) 8.7006
64 A 1440.63 (1500.6579) 20.8381
65 A 1461.14 (1522.0253) 6.2684
66 A 1471.43 (1532.7399) 67.1783
67 A 1482.70 (1544.4767) 7.7627
68 A 1502.61 (1565.2172) 115.9163
69 A 1547.28 (1611.7527) 3.4073
70 A 1566.52 (1631.7904) 59.8243
71 A 1575.45 (1641.0986) 176.8318
72 A 1595.48 (1661.9561) 8.6817
73 A 1605.96 (1672.8734) 123.7789
74 A 2228.72 (2321.5849) 40.8739
75 A 2912.43 (3033.7801) 67.7194
76 A 2972.69 (3096.5514) 36.9935
77 A 3037.56 (3164.1266) 27.6908
78 A 3046.50 (3173.4396) 9.0264
79 A 3056.44 (3183.7892) 6.0152
80 A 3057.63 (3185.0345) 11.9298
81 A 3064.28 (3191.9538) 4.6234
82 A 3073.70 (3201.7728) 16.3381
83 A 3079.54 (3207.8577) 23.0540
84 A 3085.56 (3214.1287) 22.3976
85 A 3090.18 (3218.9395) 9.9195
86 A 3096.93 (3225.9714) 10.7277
87 A 3121.34 (3251.3985) 3.1138
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT.