WebMO Job Summary
556875: C9H16O2N2 diazomethane SN2 with octenoic acid in ether, 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,calcFC) SCRF=(PCM,Solvent=DiEthylEther) Geom=Connectivity FREQ
Stoichiometry
C
9
H
16
N
2
O
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-612.460011034 Hartree
ZPE
0.242488 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-612.201378 Hartree
Enthalpy
-612.200434 Hartree
Free Energy
-612.263816 Hartree
C
v
54.908 cal/mol-K
Entropy
133.400 cal/mol-K
Dipole Moment
6.8568 Debye
Server
batch (569938)
CPU time
5668 sec
Geometry Sequence Energies
Step
Energy
0
-612.460011034
1
-612.460011034
2
-612.460011034
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.74245
0.09147828529
b
0.15523
0.00517791545
c
0.15077
0.00502914586
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-488.2447
202.2137
2
A
22.7680
6.7787
3
A
33.5322
1.1421
4
A
45.3499
0.5443
5
A
59.6919
6.7447
6
A
75.4326
12.4176
7
A
94.4317
4.0870
8
A
109.6393
6.7419
9
A
130.9884
2.9240
10
A
150.2907
7.3160
11
A
163.1008
4.3494
12
A
184.0970
8.3362
13
A
212.3298
12.9439
14
A
249.3345
0.0368
15
A
283.0586
21.6902
16
A
295.4634
19.5641
17
A
298.1806
16.9089
18
A
339.5043
14.9258
19
A
360.0808
3.6488
20
A
415.0890
81.2447
21
A
446.6677
36.3523
22
A
454.5726
17.5454
23
A
543.0057
8.7152
24
A
723.8606
16.5341
25
A
730.8012
91.9062
26
A
739.7125
14.2031
27
A
769.6191
15.5414
28
A
848.2431
17.9684
29
A
884.3567
8.2830
30
A
904.7036
1.9032
31
A
951.6648
70.6063
32
A
991.9270
13.3805
33
A
1016.0204
1.2134
34
A
1029.5609
13.0287
35
A
1041.8572
12.0069
36
A
1062.7230
8.7114
37
A
1072.3488
3.5290
38
A
1132.2528
257.6226
39
A
1134.1560
29.6120
40
A
1136.6452
1.5596
41
A
1158.2548
1.7745
42
A
1234.7241
1.6306
43
A
1263.3033
13.7419
44
A
1287.0959
2.3552
45
A
1308.9400
333.2543
46
A
1315.4602
2.6744
47
A
1326.1874
2.1113
48
A
1343.4851
3.2476
49
A
1344.5596
1.2732
50
A
1352.0083
4.3135
51
A
1396.9140
17.4144
52
A
1407.4534
438.9803
53
A
1420.1386
0.1120
54
A
1424.0314
18.8663
55
A
1435.7804
0.9103
56
A
1440.5822
7.5471
57
A
1501.7825
1.3606
58
A
1507.0950
0.3553
59
A
1515.5849
1.1557
60
A
1523.0515
6.2086
61
A
1528.5323
0.0746
62
A
1538.4527
4.0820
63
A
1602.7776
320.6797
64
A
1726.0463
70.5480
65
A
2358.2484
657.4843
66
A
2644.7340
1156.7680
67
A
3007.0684
22.9533
68
A
3012.3797
26.2418
69
A
3021.9343
0.7038
70
A
3028.0767
117.0243
71
A
3035.7195
7.0857
72
A
3038.8334
50.6640
73
A
3051.4704
11.0996
74
A
3061.4357
14.9918
75
A
3076.3923
130.2916
76
A
3102.4278
93.0088
77
A
3107.2432
59.4657
78
A
3160.2046
9.1094
79
A
3170.5165
43.1229
80
A
3216.9054
47.6179
81
A
3307.2144
6.3813
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984