WebMO Job Summary
556533: C16H14O2 cis aldol condensation product, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Methanol) Geom=Connectivity
Stoichiometry
C
16
H
14
O
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-768.564279754 Hartree
ZPE
0.258813 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-768.290036 Hartree
Enthalpy
-768.289092 Hartree
Free Energy
-768.350362 Hartree
C
v
59.475 cal/mol-K
Entropy
128.954 cal/mol-K
Dipole Moment
4.5768 Debye
Server
batch (569596)
CPU time
20636.2 sec
Geometry Sequence Energies
Step
Energy
0
-768.453568376
1
-768.512879546
2
-768.542634614
3
-768.555734414
4
-768.551885818
5
-768.552518179
6
-768.558840995
7
-768.563061461
8
-768.563899849
9
-768.564177759
10
-768.564216480
11
-768.564245734
12
-768.564255427
13
-768.564263198
14
-768.564274452
15
-768.564277499
16
-768.564279046
17
-768.564279490
18
-768.564279716
19
-768.564279754
20
-768.564279754
21
-768.564279754
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.74221
0.05811387023
b
0.13858
0.00462253123
c
0.13006
0.00433833462
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
16.2540
2.5930
2
A
36.0161
0.3229
3
A
53.5077
1.1271
4
A
74.0041
0.8542
5
A
96.6482
6.9117
6
A
132.2932
0.9679
7
A
137.9988
1.8794
8
A
177.0414
2.0324
9
A
193.5247
1.6476
10
A
233.0060
0.1894
11
A
281.3795
4.3089
12
A
298.1093
6.1587
13
A
307.6724
18.1545
14
A
398.3233
4.7905
15
A
413.8472
5.8313
16
A
418.4800
8.7067
17
A
428.6775
14.5926
18
A
455.2279
0.6492
19
A
491.3371
20.3559
20
A
522.7333
33.6390
21
A
539.4999
10.6308
22
A
579.8854
6.7542
23
A
631.2485
1.6850
24
A
654.7800
3.1339
25
A
694.2684
18.2272
26
A
710.4635
35.1684
27
A
715.4047
26.1595
28
A
719.5442
7.6701
29
A
742.7450
66.1644
30
A
786.4136
11.2856
31
A
826.8008
8.5904
32
A
832.6004
13.8728
33
A
844.9135
4.6460
34
A
866.8481
13.1245
35
A
868.6199
77.9707
36
A
907.6821
69.3626
37
A
953.4203
4.2371
38
A
958.9265
1.0159
39
A
986.8964
2.1329
40
A
1005.4448
1.9743
41
A
1011.9064
9.6970
42
A
1015.4359
33.4663
43
A
1022.8245
191.4044
44
A
1025.2978
0.9359
45
A
1029.2421
28.5561
46
A
1056.4120
149.9012
47
A
1061.9638
52.7984
48
A
1114.8279
7.5249
49
A
1148.5676
43.3510
50
A
1180.0189
1.5445
51
A
1189.0922
13.4458
52
A
1202.1685
493.4211
53
A
1213.7035
177.4535
54
A
1215.0232
23.3700
55
A
1224.2651
1.0967
56
A
1248.6095
474.2725
57
A
1298.0543
382.6810
58
A
1322.2612
197.1771
59
A
1346.3692
13.3541
60
A
1355.5199
94.5067
61
A
1364.9793
5.0247
62
A
1398.4401
71.7900
63
A
1470.6215
120.4226
64
A
1487.6819
23.7440
65
A
1495.7708
34.0981
66
A
1507.1510
169.5562
67
A
1513.5549
9.2554
68
A
1523.8169
54.6570
69
A
1538.8916
1.9826
70
A
1559.2609
214.5017
71
A
1584.6721
851.9952
72
A
1620.0202
361.5978
73
A
1633.1258
130.6699
74
A
1653.2312
108.1794
75
A
1664.7379
107.2736
76
A
1707.6642
298.7336
77
A
3046.3510
99.7006
78
A
3113.6232
45.2042
79
A
3141.2203
21.0905
80
A
3172.9828
31.4558
81
A
3189.8096
18.9445
82
A
3190.4423
1.2462
83
A
3197.8079
24.6634
84
A
3201.8676
10.4863
85
A
3207.5464
13.1777
86
A
3210.5013
41.4223
87
A
3220.3000
34.1737
88
A
3224.5765
13.0623
89
A
3234.9374
18.8053
90
A
3256.3425
55.6388
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810