WebMO Job Summary
238648: C15H13O3N cis-Knoevenagel 1 Cs (chloroform), 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=Chloroform)
Method
B3LYP
Stoichiometry
C
15
H
13
NO
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-859.993499761 Hartree
ZPE
0.248786 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-859.728471 Hartree
Enthalpy
-859.727527 Hartree
Free Energy
-859.791059 Hartree
C
v
62.207 cal/mol-K
Entropy
133.715 cal/mol-K
Dipole Moment
8.8818 Debye
Server
class (239552)
CPU time
43145.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-859.993493556
1
-859.992788775
2
-859.993499345
3
-859.993499166
4
-859.993499665
5
-859.993499761
6
-859.993499761
7
-859.993499761
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.76374
0.02547562421
b
0.15672
0.00522761650
c
0.13534
0.00451445646
Partial Charges
Atom
Symbol
Charge
1
C
-0.171296
2
O
-0.466172
3
C
0.335630
4
C
-0.288438
5
C
-0.531989
6
C
0.897077
7
C
-0.282993
8
C
-0.062105
9
H
0.108098
10
H
0.101585
11
C
-0.337521
12
C
-0.499227
13
C
1.339740
14
C
-0.469965
15
C
-0.244642
16
C
0.765991
17
C
-0.356543
18
C
-0.825365
19
H
0.129077
20
H
0.144385
21
N
-0.048195
22
O
-0.187123
23
O
-0.186803
24
H
0.144397
25
H
0.112044
26
H
0.109364
27
H
0.108455
28
H
0.117477
29
H
0.106184
30
H
0.147768
31
H
0.145812
32
H
0.145294
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
23.0020
1.3612
2
A
26.5046
0.1544
3
A
44.7215
0.1814
4
A
61.8783
0.6861
5
A
82.9667
3.3311
6
A
102.5874
5.4731
7
A
131.5053
0.2323
8
A
169.3637
0.3819
9
A
181.4966
1.0459
10
A
229.1591
0.5647
11
A
246.2408
4.0559
12
A
275.0758
4.0124
13
A
298.5187
1.9097
14
A
321.8731
6.6948
15
A
383.8054
2.0939
16
A
412.3958
16.6727
17
A
420.0434
0.6909
18
A
429.2280
0.9785
19
A
449.5235
11.8411
20
A
507.7320
50.9785
21
A
521.8971
10.0982
22
A
538.5107
22.8631
23
A
571.0261
5.3054
24
A
601.1164
1.7966
25
A
640.6137
4.2192
26
A
652.4965
1.3120
27
A
685.8645
13.7027
28
A
712.9310
5.2789
29
A
730.0592
27.8328
30
A
761.8198
9.7128
31
A
766.3973
8.0652
32
A
790.8517
20.5595
33
A
817.3826
13.4997
34
A
821.0833
8.3205
35
A
842.2420
1.2200
36
A
847.2759
49.7227
37
A
864.2471
97.4804
38
A
871.9885
15.0172
39
A
905.5380
70.6861
40
A
959.8337
8.6528
41
A
983.8773
8.6238
42
A
990.7602
0.4819
43
A
999.2875
0.1585
44
A
1002.2157
56.0933
45
A
1025.6641
0.2643
46
A
1029.3581
3.6274
47
A
1042.6457
104.5774
48
A
1118.8591
276.8429
49
A
1134.1559
14.4102
50
A
1139.1154
14.3100
51
A
1169.4619
1.5475
52
A
1171.8446
50.0391
53
A
1199.0461
158.4758
54
A
1202.8763
4.5688
55
A
1205.6458
31.7806
56
A
1233.1782
5.1186
57
A
1263.9621
118.9573
58
A
1277.3591
511.6777
59
A
1325.2171
95.0577
60
A
1337.0245
1151.4548
61
A
1337.9972
82.4931
62
A
1344.3286
44.7446
63
A
1358.0684
23.9058
64
A
1434.2917
4.0564
65
A
1447.9304
39.6520
66
A
1466.1632
3.8768
67
A
1474.9287
12.8597
68
A
1488.8806
12.4894
69
A
1498.6276
43.0615
70
A
1518.4295
460.1702
71
A
1525.3127
27.9399
72
A
1542.8001
141.4964
73
A
1596.6672
31.7643
74
A
1616.7996
38.3189
75
A
1622.1145
395.8940
76
A
1640.4704
150.6422
77
A
1659.8378
37.3594
78
A
3018.3793
86.2429
79
A
3080.9059
37.3513
80
A
3121.4269
2.8239
81
A
3140.7618
23.8850
82
A
3141.6281
24.1665
83
A
3164.3116
16.4755
84
A
3178.3271
9.2677
85
A
3180.3482
8.0787
86
A
3195.7077
5.8769
87
A
3202.2633
2.1303
88
A
3208.9727
12.4096
89
A
3222.4133
1.1720
90
A
3222.9992
1.8861
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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