WebMO Job Summary

237418: C15H16O5N(-1) E2 TS (H2O), Vibrational Frequencies - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) FREQ SCRF=(PCM,Solvent=Water)
Method B3LYP
Stoichiometry C15H16NO5(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -1012.2723559 Hartree
ZPE 0.271004 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1011.981379 Hartree
Enthalpy -1011.980435 Hartree
Free Energy -1012.049633 Hartree
Cv 77.380 cal/mol-K
Entropy 145.641 cal/mol-K
Dipole Moment 11.4601 Debye
Server class (238323)
CPU time 42567.5 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.87991 0.02935063830
b 0.09529 0.00317853226
c 0.08866 0.00295737927

Partial Charges

Atom Symbol Charge
1 C -0.140999  
2 O -0.531558  
3 C 0.231747  
4 C 0.014723  
5 C -0.422545  
6 C 0.428321  
7 C 0.058727  
8 C -0.656656  
9 C 1.012121  
10 C -1.030652  
11 C -0.442517  
12 C 0.540644  
13 C -0.196891  
14 C 0.195259  
15 H 0.125671  
16 H 0.142693  
17 N -0.143857  
18 O -0.082068  
19 O -0.304782  
20 H 0.148719  
21 H 0.154595  
22 H 0.163650  
23 H 0.170865  
24 C -0.151116  
25 C -0.426405  
26 H 0.114069  
27 H 0.145981  
28 H 0.113333  
29 H 0.116234  
30 H 0.154436  
31 H 0.147388  
32 H 0.147428  
33 O -0.860701  
34 H 0.224470  
35 H 0.461918  
36 O -0.854996  
37 H 0.232753  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -1116.0808 10157.7880
2 A -185.2594 154.5521
3 A 38.6925 0.4290
4 A 42.6448 3.5803
5 A 63.0438 6.1101
6 A 80.4114 2.5659
7 A 111.7922 16.9660
8 A 112.8121 29.9753
9 A 119.1581 8.2803
10 A 134.1307 23.7797
11 A 147.4595 47.0219
12 A 154.5044 5.3362
13 A 179.4869 18.1354
14 A 211.2601 201.1550
15 A 222.0047 38.0307
16 A 235.4613 140.5069
17 A 240.4117 36.3044
18 A 270.1142 8.0969
19 A 283.1009 30.1590
20 A 305.7679 124.1083
21 A 318.8078 20.2650
22 A 338.8127 9.3572
23 A 348.0436 18.6482
24 A 401.2410 52.3485
25 A 428.2241 3.3644
26 A 430.8394 4.0502
27 A 440.4120 21.8231
28 A 450.8779 13.2649
29 A 502.7549 47.8384
30 A 526.0677 105.7694
31 A 543.9400 55.8657
32 A 561.2771 17.5134
33 A 596.0792 10.9227
34 A 609.9539 111.0326
35 A 630.7658 130.6771
36 A 641.9051 60.1447
37 A 644.1163 53.0818
38 A 677.7280 47.1963
39 A 722.1485 5.7515
40 A 738.1296 2.4583
41 A 760.8604 44.2772
42 A 796.1937 466.1301
43 A 815.0439 253.3011
44 A 833.1769 317.1291
45 A 845.7734 116.4999
46 A 849.4975 35.8723
47 A 858.9986 21.5209
48 A 864.9388 35.7890
49 A 882.3691 109.0051
50 A 916.9393 28.1850
51 A 933.2291 154.7533
52 A 990.7961 602.4068
53 A 997.9749 19.2357
54 A 1006.7655 46.1321
55 A 1008.8659 86.2709
56 A 1010.5556 70.0018
57 A 1013.0665 18.8625
58 A 1032.1483 139.0487
59 A 1037.2935 73.6156
60 A 1039.3139 147.0769
61 A 1111.7470 40.8807
62 A 1117.2361 115.8049
63 A 1118.6435 0.6385
64 A 1126.1414 128.4444
65 A 1138.4033 11.3347
66 A 1150.8937 98.2938
67 A 1195.6138 627.7650
68 A 1201.1070 8.7580
69 A 1206.4485 24.9345
70 A 1210.4846 483.5492
71 A 1224.9762 209.9928
72 A 1266.5329 13.2118
73 A 1277.9930 16.9668
74 A 1300.4861 297.4744
75 A 1329.5166 17.2022
76 A 1343.5594 18.7668
77 A 1348.9081 7.9948
78 A 1409.2785 120.5783
79 A 1417.5949 8.4564
80 A 1430.3441 16.6492
81 A 1438.0884 57.1751
82 A 1472.4979 13.7766
83 A 1484.2908 147.4366
84 A 1490.1535 10.0913
85 A 1511.0351 18.9872
86 A 1514.5898 64.6823
87 A 1581.5405 25.9178
88 A 1585.3468 14.3319
89 A 1585.7109 492.2587
90 A 1600.0296 28.2639
91 A 2489.4017 5.1179
92 A 3037.8422 54.9317
93 A 3058.6181 8.5147
94 A 3059.3493 35.7134
95 A 3101.2833 10.5388
96 A 3112.6993 37.4535
97 A 3132.3453 18.8392
98 A 3134.1861 5.5833
99 A 3140.7952 4.7193
100 A 3141.5157 9.9282
101 A 3148.3643 3.0857
102 A 3152.3837 2.5338
103 A 3175.6083 3.5078
104 A 3180.5067 24.7928
105 A 3704.5556 19.3843
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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