WebMO Job Summary
237239: C15H13O3N trans-Knoevenagel 1 Cs (H2O), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)
Method
B3LYP
Stoichiometry
C
15
H
13
NO
3
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-860.007216369 Hartree
ZPE
0.248446 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-859.742300 Hartree
Enthalpy
-859.741355 Hartree
Free Energy
-859.805452 Hartree
C
v
62.501 cal/mol-K
Entropy
134.903 cal/mol-K
Dipole Moment
11.1676 Debye
Server
class (238144)
CPU time
22420 sec
Geometry Sequence Energies
Step
Energy (au)
0
-860.006902520
1
-860.007152950
2
-860.007209166
3
-860.007216369
4
-860.007216369
5
-860.007216369
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.08771
0.06963850972
b
0.09896
0.00330095029
c
0.09454
0.00315351496
Partial Charges
Atom
Symbol
Charge
1
C
-0.167583
2
O
-0.474846
3
C
0.283632
4
C
-0.331872
5
C
-0.452195
6
C
0.674024
7
C
-0.409761
8
C
-0.025337
9
H
0.117194
10
H
0.111378
11
C
0.070329
12
C
-0.019938
13
C
0.934577
14
C
-0.544273
15
C
-0.286225
16
C
0.645656
17
C
-0.501841
18
C
-0.581732
19
H
0.117919
20
H
0.143807
21
N
-0.032381
22
O
-0.213829
23
O
-0.210993
24
H
0.144958
25
H
0.118775
26
H
0.107674
27
H
0.110205
28
H
0.111660
29
H
0.109817
30
H
0.150581
31
H
0.150311
32
H
0.150311
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
20.8368
0.0590
2
A"
31.0393
1.3298
3
A'
49.3257
0.9225
4
A"
54.5628
1.7212
5
A"
60.3169
1.9492
6
A"
105.8819
2.8097
7
A"
147.7248
3.7607
8
A'
151.2193
3.5648
9
A"
180.5290
2.8340
10
A'
186.4791
2.0956
11
A"
240.1545
1.0695
12
A'
248.1376
7.6872
13
A"
302.5705
0.0274
14
A'
315.0056
5.2408
15
A"
374.0431
0.1873
16
A'
396.2284
29.6928
17
A"
419.6316
0.0151
18
A"
428.3610
0.0004
19
A'
454.4832
1.6814
20
A'
485.5790
0.4543
21
A"
495.5220
1.9130
22
A"
541.1070
51.0826
23
A'
541.7527
3.9599
24
A'
565.8487
87.0841
25
A'
644.1128
3.7969
26
A'
651.2055
2.4960
27
A'
681.2612
16.4248
28
A"
708.2180
23.6322
29
A"
739.7691
9.7720
30
A"
773.9538
19.0416
31
A'
774.9803
8.5221
32
A"
816.4616
6.8208
33
A"
829.8503
2.8312
34
A'
835.9345
21.9180
35
A"
839.6397
39.9418
36
A"
861.9299
89.3953
37
A'
864.7119
22.7517
38
A'
888.4532
17.4174
39
A"
906.0646
11.2482
40
A"
959.4022
4.1778
41
A"
976.5264
3.0186
42
A"
986.6021
14.0712
43
A"
990.9766
1.4520
44
A"
999.8032
43.5841
45
A'
1022.2761
0.1217
46
A'
1023.5642
2.8885
47
A'
1035.9762
156.8218
48
A'
1115.7759
1383.1934
49
A'
1134.8926
26.4479
50
A'
1139.5261
4.3287
51
A"
1168.2575
1.3450
52
A'
1190.8812
1040.6161
53
A'
1202.9055
8.8701
54
A'
1206.9519
131.7194
55
A'
1216.6971
123.2885
56
A'
1253.3564
164.2616
57
A'
1273.0738
845.0052
58
A'
1296.2341
699.2302
59
A'
1310.2489
2426.9600
60
A'
1333.8818
4.5105
61
A'
1338.3196
38.3643
62
A'
1347.1282
38.0188
63
A'
1358.3109
3.4468
64
A'
1381.6023
15.6238
65
A'
1444.2938
52.0239
66
A'
1457.3932
84.8106
67
A'
1473.9944
18.2013
68
A"
1486.5619
13.8161
69
A'
1495.8665
352.4253
70
A'
1496.3206
213.2600
71
A'
1524.4710
4.1586
72
A'
1542.6507
247.6792
73
A'
1592.8445
481.0625
74
A'
1609.3234
432.6601
75
A'
1612.6028
803.0547
76
A'
1639.4814
50.4304
77
A'
1667.2432
67.6981
78
A'
3024.6248
109.0503
79
A"
3089.6191
40.9795
80
A'
3144.5153
25.4555
81
A'
3146.4668
1.8731
82
A'
3157.3072
36.0504
83
A'
3167.6318
12.6561
84
A'
3177.7390
6.5106
85
A'
3180.9755
9.3794
86
A'
3191.7008
19.9023
87
A'
3196.1296
6.3729
88
A'
3211.5833
17.2156
89
A'
3223.6333
0.1829
90
A'
3224.0177
0.5255
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE