WebMO Job Summary
262018: C11H14O4 R vanillin acetone aldol addition product, 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
Method
B3LYP
Stoichiometry
C
11
H
14
O
4
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-728.716913195 Hartree
ZPE
0.234930 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-728.466584 Hartree
Enthalpy
-728.465640 Hartree
Free Energy
-728.525926 Hartree
C
v
57.071 cal/mol-K
Entropy
126.883 cal/mol-K
Dipole Moment
3.6956 Debye
Server
class (262963)
CPU time
50438.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-728.585765758
1
-728.685762464
2
-728.682003711
3
-728.711107048
4
-728.713727522
5
-728.715410485
6
-728.716020203
7
-728.716075533
8
-728.716606439
9
-728.716661652
10
-728.716721147
11
-728.716732087
12
-728.716762329
13
-728.716779326
14
-728.716809244
15
-728.716897545
16
-728.716907559
17
-728.716900177
18
-728.716912340
19
-728.716912664
20
-728.716913056
21
-728.716913143
22
-728.716913177
23
-728.716913201
24
-728.716913195
25
-728.716913195
26
-728.716913195
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.46117
0.04873938490
b
0.25090
0.00836912315
c
0.23149
0.00772167524
Partial Charges
Atom
Symbol
Charge
1
C
-0.137831
2
O
-0.567458
3
C
0.417566
4
C
-0.064231
5
C
-0.149305
6
C
0.427844
7
C
-0.366298
8
C
-0.146068
9
H
0.086485
10
H
0.106364
11
C
0.168063
12
C
-0.268303
13
C
0.551311
14
O
-0.470493
15
C
-0.609888
16
H
0.148054
17
H
0.147300
18
H
0.137075
19
H
0.126186
20
H
0.145097
21
O
-0.397739
22
H
0.284148
23
H
0.098656
24
H
0.087373
25
O
-0.477445
26
H
0.306905
27
H
0.138566
28
H
0.140332
29
H
0.137732
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
23.6639
3.9223
2
A
47.0221
1.8152
3
A
55.9528
1.1924
4
A
76.9891
1.9377
5
A
83.1427
3.8163
6
A
111.6366
0.1221
7
A
157.1975
2.0435
8
A
178.5755
2.9892
9
A
211.2116
7.0976
10
A
235.0224
1.6590
11
A
236.2469
0.4688
12
A
255.1867
1.6240
13
A
320.0444
3.3180
14
A
343.2895
0.4987
15
A
353.7623
1.2884
16
A
412.0351
7.9240
17
A
425.8322
84.3479
18
A
454.0703
4.6059
19
A
467.0415
1.1789
20
A
502.9354
22.9437
21
A
509.9218
3.6874
22
A
580.2964
117.5307
23
A
587.1045
13.5434
24
A
602.7683
16.4467
25
A
626.3109
8.9832
26
A
643.3005
4.3209
27
A
739.6945
0.2303
28
A
753.0602
2.4160
29
A
776.3667
33.2999
30
A
814.2442
43.8006
31
A
832.2979
11.6104
32
A
856.3009
3.2486
33
A
892.3212
17.3215
34
A
933.0465
13.0890
35
A
945.4923
2.8394
36
A
973.2846
14.9254
37
A
981.7489
4.6875
38
A
1052.2135
47.7244
39
A
1077.1888
5.5439
40
A
1098.8912
46.7649
41
A
1148.0813
64.9860
42
A
1166.9299
2.0369
43
A
1172.5805
0.7007
44
A
1183.1012
71.0714
45
A
1197.5073
17.2490
46
A
1224.2202
15.5230
47
A
1231.1025
61.5582
48
A
1244.5962
132.0196
49
A
1270.7228
95.8739
50
A
1292.6058
257.7672
51
A
1325.2222
24.9481
52
A
1339.5970
25.7611
53
A
1367.2716
11.3274
54
A
1384.5352
80.0272
55
A
1390.3915
43.3702
56
A
1428.9191
35.6830
57
A
1442.8996
42.9282
58
A
1463.5503
17.5649
59
A
1476.0364
21.1473
60
A
1476.6635
17.2775
61
A
1489.0563
24.9224
62
A
1491.5510
9.1368
63
A
1506.6349
20.9088
64
A
1545.6372
193.5442
65
A
1628.3876
35.7245
66
A
1661.4029
3.8841
67
A
1754.5270
169.6332
68
A
2975.3340
29.2160
69
A
3011.7904
53.6824
70
A
3015.2747
7.6640
71
A
3029.0099
3.0442
72
A
3056.2647
7.9189
73
A
3070.7802
29.9083
74
A
3083.4318
6.8427
75
A
3132.4076
19.3214
76
A
3137.0082
10.2762
77
A
3164.8161
5.9603
78
A
3192.2242
6.0184
79
A
3209.4208
2.5600
80
A
3737.8780
161.5663
81
A
3776.0706
106.6392
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE