WebMO Job Summary

262018: C11H14O4 R vanillin acetone aldol addition product, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C11H14O4
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -728.716913195 Hartree
ZPE 0.234930 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -728.466584 Hartree
Enthalpy -728.465640 Hartree
Free Energy -728.525926 Hartree
Cv 57.071 cal/mol-K
Entropy 126.883 cal/mol-K
Dipole Moment 3.6956 Debye
Server class (262963)
CPU time 50438.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -728.585765758  
1 -728.685762464  
2 -728.682003711  
3 -728.711107048  
4 -728.713727522  
5 -728.715410485  
6 -728.716020203  
7 -728.716075533  
8 -728.716606439  
9 -728.716661652  
10 -728.716721147  
11 -728.716732087  
12 -728.716762329  
13 -728.716779326  
14 -728.716809244  
15 -728.716897545  
16 -728.716907559  
17 -728.716900177  
18 -728.716912340  
19 -728.716912664  
20 -728.716913056  
21 -728.716913143  
22 -728.716913177  
23 -728.716913201  
24 -728.716913195  
25 -728.716913195  
26 -728.716913195  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.46117 0.04873938490
b 0.25090 0.00836912315
c 0.23149 0.00772167524

Partial Charges

Atom Symbol Charge
1 C -0.137831  
2 O -0.567458  
3 C 0.417566  
4 C -0.064231  
5 C -0.149305  
6 C 0.427844  
7 C -0.366298  
8 C -0.146068  
9 H 0.086485  
10 H 0.106364  
11 C 0.168063  
12 C -0.268303  
13 C 0.551311  
14 O -0.470493  
15 C -0.609888  
16 H 0.148054  
17 H 0.147300  
18 H 0.137075  
19 H 0.126186  
20 H 0.145097  
21 O -0.397739  
22 H 0.284148  
23 H 0.098656  
24 H 0.087373  
25 O -0.477445  
26 H 0.306905  
27 H 0.138566  
28 H 0.140332  
29 H 0.137732  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 23.6639 3.9223
2 A 47.0221 1.8152
3 A 55.9528 1.1924
4 A 76.9891 1.9377
5 A 83.1427 3.8163
6 A 111.6366 0.1221
7 A 157.1975 2.0435
8 A 178.5755 2.9892
9 A 211.2116 7.0976
10 A 235.0224 1.6590
11 A 236.2469 0.4688
12 A 255.1867 1.6240
13 A 320.0444 3.3180
14 A 343.2895 0.4987
15 A 353.7623 1.2884
16 A 412.0351 7.9240
17 A 425.8322 84.3479
18 A 454.0703 4.6059
19 A 467.0415 1.1789
20 A 502.9354 22.9437
21 A 509.9218 3.6874
22 A 580.2964 117.5307
23 A 587.1045 13.5434
24 A 602.7683 16.4467
25 A 626.3109 8.9832
26 A 643.3005 4.3209
27 A 739.6945 0.2303
28 A 753.0602 2.4160
29 A 776.3667 33.2999
30 A 814.2442 43.8006
31 A 832.2979 11.6104
32 A 856.3009 3.2486
33 A 892.3212 17.3215
34 A 933.0465 13.0890
35 A 945.4923 2.8394
36 A 973.2846 14.9254
37 A 981.7489 4.6875
38 A 1052.2135 47.7244
39 A 1077.1888 5.5439
40 A 1098.8912 46.7649
41 A 1148.0813 64.9860
42 A 1166.9299 2.0369
43 A 1172.5805 0.7007
44 A 1183.1012 71.0714
45 A 1197.5073 17.2490
46 A 1224.2202 15.5230
47 A 1231.1025 61.5582
48 A 1244.5962 132.0196
49 A 1270.7228 95.8739
50 A 1292.6058 257.7672
51 A 1325.2222 24.9481
52 A 1339.5970 25.7611
53 A 1367.2716 11.3274
54 A 1384.5352 80.0272
55 A 1390.3915 43.3702
56 A 1428.9191 35.6830
57 A 1442.8996 42.9282
58 A 1463.5503 17.5649
59 A 1476.0364 21.1473
60 A 1476.6635 17.2775
61 A 1489.0563 24.9224
62 A 1491.5510 9.1368
63 A 1506.6349 20.9088
64 A 1545.6372 193.5442
65 A 1628.3876 35.7245
66 A 1661.4029 3.8841
67 A 1754.5270 169.6332
68 A 2975.3340 29.2160
69 A 3011.7904 53.6824
70 A 3015.2747 7.6640
71 A 3029.0099 3.0442
72 A 3056.2647 7.9189
73 A 3070.7802 29.9083
74 A 3083.4318 6.8427
75 A 3132.4076 19.3214
76 A 3137.0082 10.2762
77 A 3164.8161 5.9603
78 A 3192.2242 6.0184
79 A 3209.4208 2.5600
80 A 3737.8780 161.5663
81 A 3776.0706 106.6392
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE