WebMO Job Summary
556232: C10H12O4 rearranged D-A product, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
10
H
12
O
4
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-689.187965045 Hartree
ZPE
0.212510 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-688.963338 Hartree
Enthalpy
-688.962394 Hartree
Free Energy
-689.013940 Hartree
C
v
46.924 cal/mol-K
Entropy
108.488 cal/mol-K
Dipole Moment
4.5659 Debye
Server
batch (569295)
CPU time
9487 sec
Geometry Sequence Energies
Step
Energy
0
-689.161820756
1
-689.183226500
2
-689.186966226
3
-689.184098026
4
-689.187701180
5
-689.187887266
6
-689.187870066
7
-689.187958630
8
-689.187962690
9
-689.187963500
10
-689.187964681
11
-689.187964998
12
-689.187965045
13
-689.187965045
14
-689.187965045
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.05290
0.03512096358
b
0.64807
0.02161728832
c
0.53421
0.01781932753
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
42.7229
2.4319
2
A
82.8653
1.2112
3
A
103.6460
0.4717
4
A
139.1619
2.5444
5
A
163.3603
1.0845
6
A
189.4527
1.6709
7
A
218.2556
1.2289
8
A
247.6391
0.8833
9
A
271.1325
2.2683
10
A
308.0879
0.4295
11
A
353.7340
4.3764
12
A
405.3153
3.9424
13
A
468.9338
2.8094
14
A
491.9161
6.9867
15
A
509.9813
4.2963
16
A
547.2171
14.0750
17
A
568.8029
1.7334
18
A
637.3501
59.7178
19
A
678.1086
90.7978
20
A
701.7148
12.6581
21
A
719.8177
15.4236
22
A
726.1843
1.0985
23
A
779.2400
2.8984
24
A
815.9764
13.4896
25
A
821.5794
10.3800
26
A
848.6748
13.7598
27
A
895.9018
6.1745
28
A
952.7387
0.5157
29
A
973.4070
8.3501
30
A
999.2195
1.2395
31
A
1008.9833
0.5660
32
A
1022.2390
14.7659
33
A
1035.4652
22.8818
34
A
1073.6027
48.5870
35
A
1097.0931
2.5042
36
A
1108.4041
10.9898
37
A
1136.8722
20.3446
38
A
1154.4902
73.8933
39
A
1180.4769
366.2625
40
A
1206.7309
8.5555
41
A
1226.2138
3.5187
42
A
1245.9104
16.7932
43
A
1264.1849
11.1327
44
A
1280.4008
7.2261
45
A
1315.4298
1.1179
46
A
1318.0016
1.1981
47
A
1348.7299
1.4940
48
A
1368.6363
12.6398
49
A
1383.2244
4.5250
50
A
1385.3798
32.5148
51
A
1404.4045
18.7503
52
A
1413.7084
15.4968
53
A
1432.0098
2.8062
54
A
1449.3350
6.9825
55
A
1527.3792
1.7800
56
A
1537.1552
6.1582
57
A
1546.1020
1.9064
58
A
1731.9342
1.8702
59
A
1839.4338
232.3591
60
A
1876.1148
282.8452
61
A
2997.4200
8.5663
62
A
3033.0813
23.9713
63
A
3040.2300
12.9716
64
A
3061.8652
52.8891
65
A
3063.9686
32.8449
66
A
3067.1825
20.8111
67
A
3127.7908
20.0246
68
A
3138.4594
14.4251
69
A
3146.8062
8.7128
70
A
3169.1728
40.1170
71
A
3175.6523
10.2313
72
A
3679.4637
58.8774
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO.