WebMO Job Summary
237266: C15H14O4N(-1) (E) intermediate E1cB (H2O), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)
Method
B3LYP
Stoichiometry
C
15
H
14
NO
4
(1-)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-935.977733247 Hartree
ZPE
0.261884 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-935.697840 Hartree
Enthalpy
-935.696896 Hartree
Free Energy
-935.764672 Hartree
C
v
68.703 cal/mol-K
Entropy
142.647 cal/mol-K
Dipole Moment
25.9809 Debye
Server
class (238171)
CPU time
74363.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-935.920468798
1
-935.959427980
2
-935.974464535
3
-935.967622100
4
-935.963678323
5
-935.960778269
6
-935.975735405
7
-935.977409031
8
-935.977459789
9
-935.977454425
10
-935.977639240
11
-935.977653484
12
-935.977705484
13
-935.977720747
14
-935.977724465
15
-935.977726444
16
-935.977728579
17
-935.977727655
18
-935.977731233
19
-935.977732752
20
-935.977733246
21
-935.977733247
22
-935.977733247
23
-935.977733247
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.00415
0.03349483862
b
0.10469
0.00349208251
c
0.10313
0.00344004651
Partial Charges
Atom
Symbol
Charge
1
C
-0.210010
2
C
0.087061
3
C
0.728085
4
C
-0.264675
5
C
-0.393772
6
C
0.617772
7
C
-0.413567
8
C
-0.824887
9
H
0.094607
10
H
0.120722
11
N
-0.073064
12
O
-0.393254
13
O
-0.390062
14
H
0.119401
15
H
0.091494
16
H
0.085216
17
C
0.950732
18
C
-0.454908
19
C
-0.333660
20
C
0.237338
21
C
0.089698
22
C
-0.604707
23
H
0.101704
24
H
0.112543
25
O
-0.487299
26
C
-0.164995
27
H
0.147476
28
H
0.146851
29
H
0.146920
30
H
0.105117
31
H
0.112845
32
H
0.078293
33
O
-0.427778
34
H
0.262765
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
10.0947
2.1254
2
A
29.6801
1.5170
3
A
44.4771
0.5607
4
A
54.2756
2.3864
5
A
84.2274
4.7032
6
A
105.0893
5.5736
7
A
111.0680
1.2785
8
A
132.1943
9.7834
9
A
160.3354
1.6488
10
A
182.3545
2.3478
11
A
224.8687
0.1185
12
A
228.7529
4.2313
13
A
250.0080
0.1876
14
A
257.4096
0.0666
15
A
300.7903
242.6879
16
A
321.7151
8.7959
17
A
354.1879
22.8482
18
A
419.7369
20.1544
19
A
420.6868
13.9925
20
A
432.2076
23.0169
21
A
435.0620
6.7709
22
A
463.9066
5.2993
23
A
477.2638
1.5660
24
A
527.8789
158.2775
25
A
552.3447
13.0365
26
A
553.7867
77.3521
27
A
591.4511
20.0184
28
A
633.3650
7.9640
29
A
649.0836
23.1198
30
A
657.8565
39.3531
31
A
687.3696
38.2942
32
A
736.1750
9.4804
33
A
747.2910
2.3166
34
A
762.2112
26.7294
35
A
770.0411
25.1143
36
A
798.0961
228.7448
37
A
799.6512
73.6375
38
A
817.5275
118.6436
39
A
822.8160
68.8555
40
A
835.6234
84.3677
41
A
849.2512
77.5136
42
A
870.2002
32.3858
43
A
927.6381
317.0489
44
A
956.0250
17.4036
45
A
976.4342
0.7289
46
A
981.9645
90.7715
47
A
984.2181
0.2008
48
A
985.4302
0.1396
49
A
1025.7923
6.2562
50
A
1040.7846
107.0094
51
A
1057.2521
264.5394
52
A
1115.7920
665.1817
53
A
1122.5136
50.9778
54
A
1132.9099
24.0414
55
A
1169.0342
1.2405
56
A
1181.8684
1988.4933
57
A
1190.6210
40.3353
58
A
1198.5360
2.2673
59
A
1202.9714
59.9316
60
A
1238.2488
80.1555
61
A
1254.4157
696.0869
62
A
1268.8542
26.5957
63
A
1275.7323
354.6344
64
A
1303.0599
58.5591
65
A
1332.5156
161.7552
66
A
1335.0758
2095.8295
67
A
1343.4450
2035.8472
68
A
1365.5314
503.5007
69
A
1372.8569
153.4919
70
A
1386.4160
49.9123
71
A
1451.4413
58.6531
72
A
1464.0031
276.1000
73
A
1473.1582
8.0021
74
A
1485.2934
12.5595
75
A
1496.7656
43.3215
76
A
1501.2842
62.9933
77
A
1538.4916
178.3811
78
A
1548.1689
8.7315
79
A
1586.5836
54.4453
80
A
1610.5234
22.6775
81
A
1641.4278
37.8103
82
A
1642.8571
466.9360
83
A
3017.4332
76.1176
84
A
3028.1843
37.0154
85
A
3078.9335
47.5283
86
A
3137.7036
27.9001
87
A
3139.0609
17.9768
88
A
3153.6586
28.2564
89
A
3157.5381
17.6248
90
A
3168.4095
12.9493
91
A
3175.7696
13.6916
92
A
3183.5478
16.4611
93
A
3203.9877
13.6737
94
A
3206.0665
6.7740
95
A
3206.2988
11.1373
96
A
3768.7372
12.9155
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS'