WebMO Job Summary
238649: C15H13O3N trans-Knoevenagel 1 Cs (chloroform), Optimize + Vib Freq - Gaussian
Raw Output
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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=Chloroform)
Method
B3LYP
Stoichiometry
C
15
H
13
NO
3
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-860.003145945 Hartree
ZPE
0.248586 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-859.738110 Hartree
Enthalpy
-859.737166 Hartree
Free Energy
-859.801182 Hartree
C
v
62.445 cal/mol-K
Entropy
134.732 cal/mol-K
Dipole Moment
10.3694 Debye
Server
class (239553)
CPU time
22571.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-860.003145945
1
-860.003145945
2
-860.003145945
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.09017
0.06972056649
b
0.09891
0.00329928247
c
0.09450
0.00315218070
Partial Charges
Atom
Symbol
Charge
1
C
-0.164860
2
O
-0.464255
3
C
0.271513
4
C
-0.313359
5
C
-0.436932
6
C
0.689929
7
C
-0.414853
8
C
-0.028111
9
H
0.108128
10
H
0.102635
11
C
0.069076
12
C
-0.016046
13
C
0.939370
14
C
-0.536079
15
C
-0.290847
16
C
0.644564
17
C
-0.500985
18
C
-0.575774
19
H
0.108428
20
H
0.141417
21
N
-0.045567
22
O
-0.194617
23
O
-0.191908
24
H
0.142677
25
H
0.110369
26
H
0.097665
27
H
0.099302
28
H
0.103112
29
H
0.105317
30
H
0.148408
31
H
0.146142
32
H
0.146142
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
21.2531
0.0046
2
A"
31.6491
1.0803
3
A'
48.6179
0.7782
4
A"
53.7730
0.9777
5
A"
61.4694
2.1387
6
A"
108.4738
2.4579
7
A"
147.7681
2.9899
8
A'
150.6374
2.4168
9
A"
181.9507
2.6727
10
A'
186.8561
1.5570
11
A"
244.6017
0.7145
12
A'
248.2516
5.7720
13
A"
303.1504
0.0117
14
A'
314.9584
3.9183
15
A"
374.4438
0.1793
16
A'
396.0814
23.9292
17
A"
420.0276
0.0099
18
A"
428.4141
0.0007
19
A'
454.8286
1.5657
20
A'
485.6804
0.4154
21
A"
495.7795
1.4686
22
A'
541.2239
3.2233
23
A"
541.7663
40.4284
24
A'
566.1732
68.2064
25
A'
644.9515
2.7263
26
A'
651.9900
2.1870
27
A'
681.5567
12.3970
28
A"
707.6793
18.6762
29
A"
739.1631
7.5440
30
A"
773.5866
16.3416
31
A'
775.8925
6.6179
32
A"
817.3020
6.0547
33
A"
832.8866
3.8397
34
A'
836.5311
21.2685
35
A"
840.3369
27.5768
36
A"
862.6930
73.0186
37
A'
865.6851
24.0882
38
A'
889.2037
17.7665
39
A"
904.5462
9.3949
40
A"
956.4560
2.8208
41
A"
974.7534
2.8772
42
A"
985.9920
13.1167
43
A"
990.2414
1.2347
44
A"
998.7563
32.4240
45
A'
1022.9584
0.0183
46
A'
1025.0320
1.6302
47
A'
1041.3941
134.1248
48
A'
1119.4708
814.0863
49
A'
1134.6250
22.4301
50
A'
1140.1402
4.6671
51
A"
1169.5984
1.1765
52
A'
1194.3095
715.9260
53
A'
1203.8875
11.8584
54
A'
1207.8583
71.7395
55
A'
1217.2975
77.1616
56
A'
1253.0384
89.4163
57
A'
1276.2004
692.5133
58
A'
1296.7979
268.9779
59
A'
1324.3825
2101.7920
60
A'
1334.2772
70.2207
61
A'
1338.4286
35.7834
62
A'
1347.5617
25.2734
63
A'
1358.9383
14.6750
64
A'
1380.9910
9.7570
65
A'
1446.3679
36.5448
66
A'
1459.4403
57.9592
67
A'
1474.9917
15.9290
68
A"
1489.2680
12.2594
69
A'
1499.4101
49.8026
70
A'
1511.9046
417.3206
71
A'
1525.7741
9.7011
72
A'
1544.2844
213.3537
73
A'
1595.2772
304.6720
74
A'
1612.9852
283.7136
75
A'
1616.5271
773.1527
76
A'
1642.4594
56.9692
77
A'
1670.2452
53.8170
78
A'
3020.6186
99.8288
79
A"
3084.2603
35.5872
80
A'
3142.3661
1.9331
81
A'
3142.5045
23.2813
82
A'
3153.7222
31.3457
83
A'
3165.3439
10.5547
84
A'
3177.1658
4.9798
85
A'
3177.8944
8.7656
86
A'
3191.6121
15.4237
87
A'
3193.2352
6.0543
88
A'
3209.8097
16.3528
89
A'
3221.5511
0.5434
90
A'
3222.4318
0.6040
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726)