WebMO Job Summary

379803: C9H16O4 ethyl levulinate acetal, 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 C9H16O4
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -653.703670692 Hartree
ZPE 0.247025 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -653.442258 Hartree
Enthalpy -653.441313 Hartree
Free Energy -653.500142 Hartree
Cv 51.521 cal/mol-K
Entropy 123.815 cal/mol-K
Dipole Moment 2.6103 Debye
Server class (381196)
CPU time 19739.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -653.703636281  
1 -653.703663901  
2 -653.703668537  
3 -653.703668161  
4 -653.703664791  
5 -653.703669877  
6 -653.703670228  
7 -653.703670481  
8 -653.703670649  
9 -653.703670677  
10 -653.703670692  
11 -653.703670692  
12 -653.703670692  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.72907 0.05767556701
b 0.32865 0.01096258399
c 0.29803 0.00994121073

Partial Charges

Atom Symbol Charge
1 C 0.011826  
2 C -0.218831  
3 C -0.057606  
4 C -0.331118  
5 H 0.118319  
6 H 0.139018  
7 H 0.132924  
8 C 0.285868  
9 O -0.451332  
10 O -0.426116  
11 C 0.167843  
12 C -0.484658  
13 H 0.127201  
14 H 0.122945  
15 H 0.122917  
16 H 0.127787  
17 H 0.127816  
18 H 0.143823  
19 H 0.146432  
20 O -0.330889  
21 C 0.073692  
22 C 0.046450  
23 O -0.304680  
24 H 0.108470  
25 H 0.113111  
26 H 0.108103  
27 H 0.107237  
28 H 0.137267  
29 H 0.136180  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 17.2959 0.6081
2 A 44.9309 0.0587
3 A 55.2975 1.7085
4 A 67.4398 0.5539
5 A 90.2527 3.8450
6 A 105.9989 2.0932
7 A 145.1413 4.5613
8 A 179.6113 6.4966
9 A 217.5699 3.5580
10 A 222.8538 0.3087
11 A 227.6801 0.3127
12 A 259.4061 0.5451
13 A 307.2399 7.6671
14 A 330.7499 4.0665
15 A 378.0941 2.6880
16 A 397.8997 4.0773
17 A 466.1224 10.7045
18 A 560.3020 12.5088
19 A 591.1263 2.6211
20 A 641.6597 3.3621
21 A 660.8621 2.2375
22 A 735.9811 3.8135
23 A 767.1321 2.3558
24 A 793.3363 2.7306
25 A 813.2428 1.4193
26 A 862.2324 50.4014
27 A 877.0802 9.5453
28 A 902.2404 13.6366
29 A 939.6015 1.1563
30 A 948.8160 8.1933
31 A 951.4518 13.9028
32 A 1014.9138 6.1823
33 A 1034.8713 57.7183
34 A 1054.4096 40.3747
35 A 1057.9339 16.7173
36 A 1087.4124 96.4569
37 A 1125.3652 13.5575
38 A 1135.2137 19.3648
39 A 1151.8377 23.4685
40 A 1154.3855 145.6070
41 A 1178.2173 2.8743
42 A 1192.7315 339.0044
43 A 1210.5104 12.5574
44 A 1231.8354 12.7680
45 A 1246.3514 60.3939
46 A 1272.4311 63.3552
47 A 1296.3132 0.9106
48 A 1322.7755 7.2054
49 A 1329.8547 205.5173
50 A 1374.2989 3.2103
51 A 1381.2193 3.0916
52 A 1396.8411 0.9367
53 A 1408.9521 12.3178
54 A 1414.0109 25.6251
55 A 1426.8873 3.2090
56 A 1469.0935 9.8327
57 A 1479.1634 14.2353
58 A 1487.0299 4.1237
59 A 1487.3040 7.3430
60 A 1492.2741 3.8452
61 A 1498.7268 3.2780
62 A 1517.6015 3.0063
63 A 1518.3307 6.6646
64 A 1527.4299 0.2359
65 A 1775.8644 232.7668
66 A 3001.7977 42.6114
67 A 3011.4960 63.4461
68 A 3035.0239 18.8232
69 A 3040.7100 11.5323
70 A 3047.3938 3.9153
71 A 3050.5993 13.4487
72 A 3059.2420 22.0912
73 A 3076.3005 0.0529
74 A 3079.4365 43.1024
75 A 3082.8111 1.4950
76 A 3097.9102 5.1539
77 A 3099.1129 25.5214
78 A 3102.6738 28.4340
79 A 3110.5888 36.5727
80 A 3111.8468 25.1731
81 A 3113.5458 20.5720
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION.