WebMO Job Summary

262020: C11H14O4 S 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 -728.716913171 Hartree
ZPE 0.234929 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -728.466584 Hartree
Enthalpy -728.465640 Hartree
Free Energy -728.525928 Hartree
Cv 57.072 cal/mol-K
Entropy 126.888 cal/mol-K
Dipole Moment 3.6956 Debye
Server class (262965)
CPU time 38870.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -728.712400667  
1 -728.712926812  
2 -728.713006201  
3 -728.714508871  
4 -728.715098466  
5 -728.715785136  
6 -728.716145629  
7 -728.716540794  
8 -728.716786035  
9 -728.716885039  
10 -728.716908271  
11 -728.716911937  
12 -728.716912845  
13 -728.716913094  
14 -728.716913131  
15 -728.716913156  
16 -728.716913171  
17 -728.716913171  
18 -728.716913171  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.46107 0.04873604926
b 0.25091 0.00836945671
c 0.23149 0.00772167524

Partial Charges

Atom Symbol Charge
1 C -0.137827  
2 O -0.567473  
3 C 0.417715  
4 C -0.064348  
5 C -0.149209  
6 C 0.427890  
7 C -0.366374  
8 C -0.146171  
9 H 0.086487  
10 H 0.106369  
11 C 0.168001  
12 C -0.268254  
13 C 0.551503  
14 C -0.609949  
15 H 0.148054  
16 H 0.137122  
17 H 0.147228  
18 O -0.470552  
19 H 0.145100  
20 H 0.126145  
21 O -0.397743  
22 H 0.284155  
23 H 0.098666  
24 H 0.087372  
25 O -0.477446  
26 H 0.306909  
27 H 0.138566  
28 H 0.137740  
29 H 0.140326  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 23.6747 3.9230
2 A 46.9941 1.8174
3 A 55.9091 1.1820
4 A 76.9786 1.9444
5 A 83.1362 3.8189
6 A 111.5262 0.1220
7 A 157.1870 2.0459
8 A 178.5837 2.9840
9 A 211.2047 7.0995
10 A 235.0218 1.6595
11 A 236.2648 0.4688
12 A 255.1886 1.6239
13 A 320.0403 3.3197
14 A 343.3074 0.4957
15 A 353.7648 1.2902
16 A 412.0297 7.9357
17 A 425.8127 84.3345
18 A 454.0686 4.6105
19 A 467.0470 1.1770
20 A 502.9496 22.9157
21 A 509.9293 3.7084
22 A 580.2745 117.5764
23 A 587.0915 13.5115
24 A 602.7592 16.4229
25 A 626.3062 9.0001
26 A 643.2899 4.3242
27 A 739.6870 0.2295
28 A 753.0758 2.4247
29 A 776.3710 33.3116
30 A 814.2412 43.7727
31 A 832.3399 11.6073
32 A 856.2945 3.2411
33 A 892.3255 17.3245
34 A 933.0249 13.0906
35 A 945.4783 2.8269
36 A 973.2346 14.9352
37 A 981.7580 4.6852
38 A 1052.2236 47.7122
39 A 1077.1821 5.5703
40 A 1098.9124 46.7415
41 A 1148.0814 64.9535
42 A 1166.9286 2.0371
43 A 1172.5840 0.7010
44 A 1183.1494 71.0451
45 A 1197.5114 17.2434
46 A 1224.2219 15.5484
47 A 1231.1090 61.5593
48 A 1244.5936 131.9745
49 A 1270.7248 95.8966
50 A 1292.6028 257.7709
51 A 1325.2206 24.9561
52 A 1339.6023 25.7669
53 A 1367.2507 11.3395
54 A 1384.5368 80.0674
55 A 1390.4051 43.3543
56 A 1428.9321 35.7125
57 A 1442.8894 42.8803
58 A 1463.5564 17.5965
59 A 1476.0384 20.8497
60 A 1476.6457 17.5831
61 A 1489.0568 24.8824
62 A 1491.5513 9.1416
63 A 1506.6363 20.9215
64 A 1545.6342 193.5771
65 A 1628.3835 35.7297
66 A 1661.4093 3.8808
67 A 1754.5052 169.6198
68 A 2975.3229 29.2184
69 A 3011.7834 53.6815
70 A 3015.2770 7.6565
71 A 3029.0300 3.0549
72 A 3056.3107 7.9070
73 A 3070.7703 29.9096
74 A 3083.3980 6.8371
75 A 3132.4042 19.3225
76 A 3137.0179 10.2876
77 A 3164.7947 5.9617
78 A 3192.2318 6.0259
79 A 3209.4586 2.5517
80 A 3737.8859 161.5843
81 A 3776.0803 106.6344
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964