WebMO Job Summary
237418: C15H16O5N(-1) E2 TS (H2O), Vibrational Frequencies - Gaussian
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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
C
15
H
16
NO
5
(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
C
v
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
Show all
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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