WebMO Job Summary
513582: C11H14O3 mCPBA and isobutene conformer 2, Transition State Optimization & - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcFC) Geom=Connectivity FREQ
Stoichiometry
C
11
H
13
ClO
3
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-1112.75046609 Hartree
ZPE
0.217569 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1112.517017 Hartree
Enthalpy
-1112.516072 Hartree
Free Energy
-1112.578764 Hartree
C
v
57.199 cal/mol-K
Entropy
131.946 cal/mol-K
Dipole Moment
4.5718 Debye
Server
batch (526622)
CPU time
7952.9 sec
Geometry Sequence Energies
Step
Energy
0
-1112.74990819
1
-1112.75046457
2
-1112.75046609
3
-1112.75046609
4
-1112.75046609
5
-1112.75046609
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.29131
0.04307346518
b
0.18311
0.00610789215
c
0.16691
0.00556751831
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-425.1441
1098.9997
2
A
19.4317
0.2085
3
A
30.1082
2.4466
4
A
52.7008
5.1026
5
A
57.5883
0.2108
6
A
84.3597
1.7095
7
A
110.0758
1.0978
8
A
141.3885
0.1502
9
A
163.3475
10.8216
10
A
178.2521
3.9933
11
A
194.0666
10.9388
12
A
200.7574
1.4083
13
A
214.5445
3.0262
14
A
299.0126
17.8820
15
A
335.2769
5.7274
16
A
390.6491
3.7265
17
A
403.6683
16.3764
18
A
414.0722
10.0321
19
A
429.6379
73.7463
20
A
433.6994
10.0766
21
A
438.2009
5.1684
22
A
443.0284
16.5088
23
A
512.0328
1.3070
24
A
544.0305
5.0081
25
A
674.2211
8.3743
26
A
679.4619
7.9692
27
A
713.6552
1.1441
28
A
758.3871
159.1483
29
A
772.8534
78.2377
30
A
802.4297
1.9936
31
A
815.8011
7.3608
32
A
818.3959
1.0937
33
A
902.0636
15.8302
34
A
927.5905
2.6780
35
A
939.1628
4.3609
36
A
970.3990
0.3927
37
A
987.4316
3.2717
38
A
988.0197
40.6052
39
A
998.3007
2.5216
40
A
1016.4263
0.1764
41
A
1017.3920
1.8847
42
A
1094.5171
4.4543
43
A
1104.0044
19.7391
44
A
1105.0131
4.1119
45
A
1118.9582
3.9112
46
A
1167.4651
8.0324
47
A
1198.7569
13.6253
48
A
1310.8104
27.4397
49
A
1326.2782
26.1115
50
A
1344.7420
788.2374
51
A
1356.9597
52.5968
52
A
1391.4320
18.1768
53
A
1437.1558
10.7609
54
A
1439.5119
15.7205
55
A
1453.2786
18.7395
56
A
1468.1243
73.2014
57
A
1493.8254
0.5541
58
A
1504.9162
3.7204
59
A
1513.8523
21.8424
60
A
1517.1604
7.7122
61
A
1530.7570
17.2515
62
A
1626.0072
66.7450
63
A
1640.9153
119.3122
64
A
1648.9290
0.8814
65
A
1684.4346
94.8655
66
A
3038.3019
4.7591
67
A
3044.1972
36.1787
68
A
3099.0316
2.2172
69
A
3105.2636
10.1090
70
A
3142.2702
9.4222
71
A
3150.7599
11.7989
72
A
3182.5128
5.5294
73
A
3198.2025
11.5494
74
A
3213.5012
401.2160
75
A
3223.5888
6.4476
76
A
3234.5889
4.1547
77
A
3245.1375
4.7736
78
A
3274.8460
6.8894
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980