WebMO Job Summary
237321: C15H14O4N(-1) (Z) 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
-935.972248691 Hartree
ZPE
0.262130 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-935.692157 Hartree
Enthalpy
-935.691213 Hartree
Free Energy
-935.758959 Hartree
C
v
68.593 cal/mol-K
Entropy
142.584 cal/mol-K
Dipole Moment
27.6982 Debye
Server
class (238226)
CPU time
159919 sec
Geometry Sequence Energies
Step
Energy (au)
0
-935.969203913
1
-935.970567387
2
-935.970969348
3
-935.970387384
4
-935.971123703
5
-935.971184466
6
-935.971237568
7
-935.971299962
8
-935.971288552
9
-935.971329000
10
-935.971300254
11
-935.971248838
12
-935.971335867
13
-935.971349986
14
-935.971352113
15
-935.971349780
16
-935.971359200
17
-935.971352978
18
-935.971364219
19
-935.971365078
20
-935.971367105
21
-935.971373326
22
-935.971448425
23
-935.964945975
24
-935.971522395
25
-935.970809005
26
-935.971736534
27
-935.971909262
28
-935.971917199
29
-935.972064893
30
-935.972168498
31
-935.972228705
32
-935.972237832
33
-935.972244685
34
-935.972246606
35
-935.972248150
36
-935.972248772
37
-935.972248691
38
-935.972248691
39
-935.972248691
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.78777
0.02627717873
b
0.12435
0.00414786952
c
0.11694
0.00390069853
Partial Charges
Atom
Symbol
Charge
1
C
-0.383747
2
C
-0.282960
3
C
1.455082
4
C
-0.599338
5
C
-0.409109
6
C
0.624530
7
C
-0.669936
8
C
-0.566440
9
H
0.125812
10
H
0.118276
11
N
-0.088962
12
O
-0.405142
13
O
-0.403049
14
H
0.118420
15
H
0.090633
16
H
0.090833
17
C
0.859854
18
C
-0.469853
19
C
-0.453451
20
C
0.395116
21
C
-0.105712
22
C
-0.243339
23
H
0.100951
24
H
0.112837
25
O
-0.485682
26
C
-0.160006
27
H
0.147394
28
H
0.147270
29
H
0.147242
30
H
0.104388
31
H
0.121849
32
H
0.096742
33
O
-0.396191
34
H
0.265688
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
13.4891
0.7282
2
A
16.9216
4.8811
3
A
39.5197
1.2241
4
A
63.0301
4.7384
5
A
84.1925
2.7045
6
A
107.8437
1.7910
7
A
124.8649
3.3820
8
A
134.8670
1.8896
9
A
167.9020
3.3463
10
A
202.3424
15.9680
11
A
219.3261
2.2083
12
A
234.4571
7.6722
13
A
254.6802
20.0279
14
A
272.5395
134.6316
15
A
287.4843
60.3719
16
A
308.4484
6.0087
17
A
323.8529
2.7681
18
A
396.4434
3.1637
19
A
416.5795
4.2149
20
A
431.1867
27.4002
21
A
434.2847
15.7688
22
A
458.7570
17.3634
23
A
476.9507
16.7341
24
A
544.9234
10.4866
25
A
552.7839
44.5485
26
A
579.7970
67.7365
27
A
619.4517
34.4412
28
A
630.2634
3.4457
29
A
650.5752
17.1971
30
A
683.6945
42.1292
31
A
716.4421
69.4579
32
A
723.2740
6.5911
33
A
745.1718
14.1189
34
A
752.3187
45.8782
35
A
771.7846
32.1339
36
A
787.1588
196.5583
37
A
803.8165
161.7886
38
A
812.2423
5.3428
39
A
819.6835
8.2880
40
A
835.7337
53.2785
41
A
849.6575
73.2971
42
A
852.7223
113.2894
43
A
950.6300
34.9290
44
A
953.8264
7.6803
45
A
978.6896
4.7457
46
A
982.2376
5.7584
47
A
983.5483
95.6913
48
A
994.8732
0.2125
49
A
1026.7264
4.1583
50
A
1040.3131
133.6282
51
A
1058.0930
153.7296
52
A
1108.1533
891.9250
53
A
1122.9108
56.2556
54
A
1132.4791
28.7280
55
A
1169.1406
1.2941
56
A
1183.2978
1298.6475
57
A
1189.3054
162.0992
58
A
1198.3641
1.4584
59
A
1203.6489
26.3990
60
A
1234.5563
37.4142
61
A
1254.5659
438.7702
62
A
1260.8636
369.9267
63
A
1270.7628
62.5061
64
A
1297.5182
25.5260
65
A
1333.4214
330.5895
66
A
1336.0540
100.7471
67
A
1356.0274
4256.8253
68
A
1374.1201
24.3317
69
A
1376.2467
126.6675
70
A
1409.2696
21.8103
71
A
1453.4440
5.4811
72
A
1463.8981
342.0318
73
A
1473.3773
10.9361
74
A
1485.6360
12.6108
75
A
1491.8133
45.6962
76
A
1497.1995
43.6362
77
A
1537.7657
177.7927
78
A
1553.1039
18.4922
79
A
1596.7999
2.9995
80
A
1610.5788
29.0549
81
A
1638.5347
104.3436
82
A
1645.1631
277.7043
83
A
2977.8077
118.7552
84
A
3018.1943
85.5312
85
A
3079.9444
47.3754
86
A
3133.0691
22.8572
87
A
3138.5567
26.8740
88
A
3150.9032
29.9871
89
A
3156.5709
25.8108
90
A
3171.8713
7.0986
91
A
3185.8830
8.9026
92
A
3195.3930
4.6764
93
A
3203.3583
11.3346
94
A
3206.7009
14.2881
95
A
3214.6736
3.8792
96
A
3800.5367
46.6427
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Sometimes the fool who rushes in gets the job done. -- Al Bernstein