WebMO Job Summary
556231: C10H12O4 D-A Endo TS 1, Transition State Optimization & - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ
Stoichiometry
C
10
H
12
O
4
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-689.098869842 Hartree
ZPE
0.205444 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-688.879845 Hartree
Enthalpy
-688.878901 Hartree
Free Energy
-688.933740 Hartree
C
v
50.558 cal/mol-K
Entropy
115.418 cal/mol-K
Dipole Moment
6.6644 Debye
Server
batch (569294)
CPU time
19650.6 sec
Geometry Sequence Energies
Step
Energy
0
-689.072528745
1
-689.090483254
2
-689.092926540
3
-689.093093722
4
-689.093053567
5
-689.089449016
6
-689.091010665
7
-689.092659288
8
-689.095864385
9
-689.097820345
10
-689.098154349
11
-689.098320155
12
-689.098482995
13
-689.098607568
14
-689.098659697
15
-689.098704065
16
-689.098013548
17
-689.098686623
18
-689.098754199
19
-689.098052090
20
-689.098728630
21
-689.098194306
22
-689.098717856
23
-689.098847425
24
-689.098866065
25
-689.098867096
26
-689.098868191
27
-689.098868925
28
-689.098869120
29
-689.098869466
30
-689.098869493
31
-689.098869362
32
-689.098869586
33
-689.098869757
34
-689.098869837
35
-689.098869842
36
-689.098869816
37
-689.098869842
38
-689.098869842
39
-689.098869842
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.02527
0.03419932599
b
0.58102
0.01938074106
c
0.44759
0.01492999534
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-457.7767
2.8093
2
A
41.8328
1.1483
3
A
79.3491
1.8281
4
A
94.6613
0.1520
5
A
122.2780
0.5430
6
A
132.4191
1.7394
7
A
146.2381
0.8426
8
A
156.4725
1.7099
9
A
177.3716
4.2264
10
A
186.9408
4.7049
11
A
292.7955
9.2372
12
A
300.8647
54.1196
13
A
320.1435
16.8626
14
A
347.4023
63.3917
15
A
388.2524
7.4367
16
A
404.7586
11.3045
17
A
422.3714
2.1428
18
A
480.8075
3.2578
19
A
506.0717
5.3933
20
A
596.4606
5.7132
21
A
623.6128
2.2679
22
A
655.5379
1.8531
23
A
717.4632
21.1563
24
A
736.1998
15.4632
25
A
760.1354
5.9419
26
A
784.8890
16.9549
27
A
823.8436
3.1708
28
A
873.7596
19.7451
29
A
889.8199
9.2112
30
A
910.5104
154.4787
31
A
934.1248
7.6269
32
A
943.3139
1.7620
33
A
977.4221
45.5258
34
A
1002.3097
8.9157
35
A
1035.8177
16.6307
36
A
1052.4880
22.7813
37
A
1056.2079
44.3409
38
A
1080.7547
22.4100
39
A
1083.9459
56.5470
40
A
1095.9990
17.2993
41
A
1133.1782
4.2133
42
A
1175.2344
1.7023
43
A
1220.2100
45.1004
44
A
1266.2241
243.8020
45
A
1278.5225
8.8845
46
A
1297.0005
6.4141
47
A
1318.9207
10.4481
48
A
1345.1225
2.7225
49
A
1367.6227
1.7966
50
A
1407.3585
7.5911
51
A
1435.9306
33.3742
52
A
1439.9637
7.6959
53
A
1445.8134
7.9969
54
A
1506.2574
8.7224
55
A
1511.2697
12.6623
56
A
1517.1030
13.8555
57
A
1593.9374
8.7303
58
A
1606.6921
20.6417
59
A
1842.3820
554.7687
60
A
1902.2660
223.4666
61
A
2994.2660
43.5061
62
A
3035.9256
19.8093
63
A
3109.4331
7.7533
64
A
3119.9499
1.1259
65
A
3145.9647
5.8044
66
A
3155.4653
5.4311
67
A
3164.5905
7.0302
68
A
3178.7503
6.0038
69
A
3184.6172
18.7388
70
A
3240.5193
6.4259
71
A
3260.5615
2.1268
72
A
3742.7368
18.8863
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979