WebMO Job Summary

373221: C7H12O3 ethyl levulinate C1, 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 C7H12O3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -499.82710185 Hartree
ZPE 0.183028 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -499.631872 Hartree
Enthalpy -499.630928 Hartree
Free Energy -499.685155 Hartree
Cv 40.966 cal/mol-K
Entropy 114.131 cal/mol-K
Dipole Moment 1.7053 Debye
Server class (374615)
CPU time 11430.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -499.826076104  
1 -499.827044591  
2 -499.826715646  
3 -499.827069767  
4 -499.827071643  
5 -499.827072533  
6 -499.827076562  
7 -499.827081856  
8 -499.827085642  
9 -499.827089408  
10 -499.827097768  
11 -499.827098991  
12 -499.827099739  
13 -499.827100755  
14 -499.827101448  
15 -499.827101713  
16 -499.827101850  
17 -499.827101850  
18 -499.827101850  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.14493 0.13825998251
b 0.46221 0.01541766604
c 0.42507 0.01417880899

Partial Charges

Atom Symbol Charge
1 C -0.549211  
2 C 0.473489  
3 C -0.179333  
4 C -0.227447  
5 C 0.482242  
6 O -0.417567  
7 C 0.169989  
8 C -0.485748  
9 H 0.127803  
10 H 0.124571  
11 H 0.125068  
12 H 0.128486  
13 H 0.128085  
14 O -0.459830  
15 H 0.139032  
16 H 0.157928  
17 H 0.153684  
18 H 0.126670  
19 O -0.438498  
20 H 0.146131  
21 H 0.141831  
22 H 0.132624  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 15.1693 6.9311
2 A 40.4346 0.7896
3 A 65.8666 0.4540
4 A 72.2236 0.9173
5 A 88.2676 2.7638
6 A 103.4288 0.4558
7 A 147.2169 5.6719
8 A 196.1284 12.0122
9 A 242.1588 0.0608
10 A 260.0253 0.9133
11 A 327.6351 6.3457
12 A 384.0982 3.3517
13 A 469.6084 1.6830
14 A 487.6285 10.9152
15 A 575.5938 15.3062
16 A 599.6534 3.9558
17 A 703.2761 1.4368
18 A 762.9283 6.2853
19 A 813.3592 0.5363
20 A 835.9550 6.4707
21 A 883.9176 8.5085
22 A 931.3475 16.2049
23 A 935.2693 6.1263
24 A 974.7256 5.0267
25 A 1037.3621 39.6894
26 A 1081.7922 0.9391
27 A 1093.6121 19.0879
28 A 1136.0646 9.0809
29 A 1173.5584 254.5845
30 A 1178.0498 5.1398
31 A 1188.3173 22.2352
32 A 1209.4653 185.5438
33 A 1296.2097 26.6070
34 A 1297.4218 61.8633
35 A 1339.2156 156.0616
36 A 1387.2225 49.9086
37 A 1394.5133 10.3335
38 A 1409.0440 13.6336
39 A 1427.4583 1.9882
40 A 1457.1308 1.7676
41 A 1465.1335 26.6155
42 A 1467.9140 26.6408
43 A 1478.4120 11.2079
44 A 1487.3841 7.2936
45 A 1498.6226 3.1509
46 A 1517.8955 6.9615
47 A 1769.6841 375.9952
48 A 1775.1831 25.0233
49 A 3025.1084 1.7646
50 A 3032.4424 12.2833
51 A 3036.1371 17.0275
52 A 3050.2179 6.9398
53 A 3051.8862 12.5279
54 A 3054.9900 10.4739
55 A 3083.0567 6.1835
56 A 3084.8933 1.5165
57 A 3089.2199 8.2497
58 A 3100.4103 24.1576
59 A 3112.3672 36.1514
60 A 3136.6378 9.2614
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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