WebMO Job Summary

395167: C11H10O4 lactone, 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 C11H10O4
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -726.341347207 Hartree
ZPE 0.193442 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -726.135384 Hartree
Enthalpy -726.134440 Hartree
Free Energy -726.189245 Hartree
Cv 47.435 cal/mol-K
Entropy 115.347 cal/mol-K
Dipole Moment 4.2483 Debye
Server class (396740)
CPU time 36989.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -726.293538559  
1 -726.327513975  
2 -726.336635811  
3 -726.334275469  
4 -726.339014644  
5 -726.339629807  
6 -726.340035835  
7 -726.340137070  
8 -726.340388665  
9 -726.340626219  
10 -726.341129432  
11 -726.341260614  
12 -726.340965050  
13 -726.341330950  
14 -726.341332376  
15 -726.341342934  
16 -726.341347305  
17 -726.341347207  
18 -726.341347207  
19 -726.341347207  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.49824 0.04997590700
b 0.30371 0.01013067514
c 0.29441 0.00982046053

Partial Charges

Atom Symbol Charge
1 C -0.165694  
2 O -0.403179  
3 C 0.574547  
4 C -0.000840  
5 C -0.537672  
6 H 0.165881  
7 H 0.125809  
8 C 0.355454  
9 O -0.433479  
10 O -0.366599  
11 H 0.299968  
12 H 0.127157  
13 O -0.432147  
14 C 1.194935  
15 C -0.058592  
16 C -0.306081  
17 C -0.039514  
18 C -0.182198  
19 C -0.473342  
20 H 0.078931  
21 H 0.088008  
22 H 0.087878  
23 H 0.090380  
24 H 0.111279  
25 H 0.099109  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 24.2602 0.6661
2 A 40.7547 0.6648
3 A 46.0213 2.1152
4 A 80.3474 2.1311
5 A 123.2702 1.1810
6 A 154.3595 2.9368
7 A 221.9933 0.3295
8 A 254.7061 0.5044
9 A 282.0370 1.6599
10 A 298.8990 1.8436
11 A 411.9751 4.3226
12 A 412.9210 0.1203
13 A 482.6017 8.0288
14 A 526.2068 15.9546
15 A 549.5777 26.4368
16 A 608.7672 9.8583
17 A 616.0541 67.1218
18 A 633.9038 1.1739
19 A 651.8383 32.3804
20 A 669.3413 26.9834
21 A 705.8035 16.9639
22 A 711.1301 45.5692
23 A 748.0531 32.7640
24 A 779.0237 18.8199
25 A 832.7688 1.4161
26 A 850.9283 7.5184
27 A 854.6420 0.3126
28 A 929.9431 2.4290
29 A 948.2509 6.0823
30 A 966.3593 66.3160
31 A 980.5636 0.4307
32 A 1001.5772 0.6902
33 A 1021.3863 4.7899
34 A 1025.7001 26.0637
35 A 1040.8950 70.2368
36 A 1050.5887 5.2677
37 A 1075.6115 95.9558
38 A 1108.4735 17.3183
39 A 1150.7347 414.1341
40 A 1162.9745 163.9545
41 A 1185.0703 0.4739
42 A 1196.3805 3.2921
43 A 1205.8949 0.0588
44 A 1233.4505 15.3571
45 A 1258.5619 37.4769
46 A 1292.0533 7.8788
47 A 1312.8925 5.9384
48 A 1331.3720 1.5334
49 A 1348.9754 34.7760
50 A 1357.5133 9.5012
51 A 1402.2313 56.5677
52 A 1404.8560 42.9812
53 A 1492.0368 7.9020
54 A 1502.5039 11.0367
55 A 1534.5024 5.6063
56 A 1626.3235 0.4237
57 A 1645.6027 1.2514
58 A 1803.4181 355.0889
59 A 1842.3982 401.9345
60 A 3035.1727 22.6141
61 A 3060.3900 1.4896
62 A 3071.2690 7.8581
63 A 3120.6473 7.8638
64 A 3154.3418 6.9591
65 A 3165.5682 0.3021
66 A 3174.5597 10.6019
67 A 3183.0663 17.6560
68 A 3190.4863 9.0757
69 A 3744.4385 87.1703
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE