WebMO Job Summary

379812: C9H16O4 ethyl levulinate acetal (85 °C), Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Temperature=358
Method B3LYP
Stoichiometry C9H16O4
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -653.703670692 Hartree
ZPE 0.247025 Hartree
Conditions 358.000K, 1.00000 atm
Internal Energy -653.436906 Hartree
Enthalpy -653.435772 Hartree
Free Energy -653.512459 Hartree
Cv 60.695 cal/mol-K
Entropy 134.417 cal/mol-K
Dipole Moment 2.6103 Debye
Server class (381205)
CPU time 10320.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -653.703670692  
1 -653.703670692  
2 -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 0.285867  
9 O -0.451332  
10 O -0.426116  
11 C 0.167843  
12 C -0.484657  
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 0.046449  
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 17.2976 0.6081
2 A 44.9316 0.0587
3 A 55.2962 1.7087
4 A 67.4394 0.5540
5 A 90.2526 3.8453
6 A 105.9995 2.0927
7 A 145.1407 4.5612
8 A 179.6112 6.4965
9 A 217.5698 3.5583
10 A 222.8542 0.3089
11 A 227.6849 0.3123
12 A 259.4035 0.5452
13 A 307.2402 7.6670
14 A 330.7498 4.0665
15 A 378.0942 2.6880
16 A 397.9001 4.0773
17 A 466.1224 10.7046
18 A 560.3021 12.5088
19 A 591.1273 2.6212
20 A 641.6599 3.3622
21 A 660.8617 2.2375
22 A 735.9810 3.8136
23 A 767.1323 2.3560
24 A 793.3359 2.7307
25 A 813.2427 1.4193
26 A 862.2319 50.4012
27 A 877.0806 9.5450
28 A 902.2401 13.6370
29 A 939.6023 1.1565
30 A 948.8158 8.1930
31 A 951.4505 13.9023
32 A 1014.9143 6.1824
33 A 1034.8718 57.7175
34 A 1054.4096 40.3736
35 A 1057.9339 16.7171
36 A 1087.4120 96.4585
37 A 1125.3655 13.5577
38 A 1135.2136 19.3651
39 A 1151.8374 23.4744
40 A 1154.3854 145.6003
41 A 1178.2176 2.8743
42 A 1192.7313 339.0086
43 A 1210.5106 12.5575
44 A 1231.8350 12.7677
45 A 1246.3513 60.3920
46 A 1272.4313 63.3561
47 A 1296.3138 0.9106
48 A 1322.7756 7.2034
49 A 1329.8548 205.5181
50 A 1374.2984 3.2103
51 A 1381.2179 3.0916
52 A 1396.8416 0.9366
53 A 1408.9526 12.3169
54 A 1414.0109 25.6254
55 A 1426.8873 3.2090
56 A 1469.0939 9.8321
57 A 1479.1635 14.2360
58 A 1487.0306 4.1233
59 A 1487.3039 7.3433
60 A 1492.2741 3.8451
61 A 1498.7266 3.2781
62 A 1517.6012 3.0063
63 A 1518.3313 6.6645
64 A 1527.4293 0.2358
65 A 1775.8635 232.7666
66 A 3001.8029 42.6129
67 A 3011.5010 63.4432
68 A 3035.0261 18.8235
69 A 3040.7073 11.5335
70 A 3047.3914 3.9167
71 A 3050.5965 13.4494
72 A 3059.2416 22.0891
73 A 3076.2982 0.0529
74 A 3079.4376 43.1019
75 A 3082.8098 1.4968
76 A 3097.9096 5.1538
77 A 3099.1141 25.5207
78 A 3102.6706 28.4344
79 A 3110.5902 36.5697
80 A 3111.8418 25.1769
81 A 3113.5453 20.5702
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK