WebMO Job Summary
409786: C10H11Br Wittig prod E isomer conf 2 THF, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
10
H
11
Br
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-2961.93247454 Hartree
ZPE
0.178454 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2961.742702 Hartree
Enthalpy
-2961.741758 Hartree
Free Energy
-2961.792792 Hartree
C
v
41.420 cal/mol-K
Entropy
107.411 cal/mol-K
Dipole Moment
2.4367 Debye
Server
class (411355)
CPU time
6742.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-2961.93247454
1
-2961.93247454
2
-2961.93247454
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.41820
0.04730605998
b
0.37880
0.01263540793
c
0.30754
0.01025843018
Partial Charges
Atom
Symbol
Charge
1
C
-0.701283
2
C
0.313431
3
C
1.388240
4
C
-0.827806
5
C
0.566568
6
C
-0.465432
7
C
-0.105191
8
C
-0.517275
9
H
0.082766
10
H
0.089149
11
H
0.113264
12
Br
-0.071149
13
H
0.118792
14
C
-0.218295
15
C
-0.599105
16
H
0.132257
17
H
0.128717
18
H
0.104688
19
H
0.087265
20
H
0.110617
21
H
0.138235
22
H
0.131548
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
39.7910
0.0853
2
A
95.4537
0.4274
3
A
104.8510
0.9078
4
A
111.7822
0.8217
5
A
145.9578
0.1612
6
A
174.5885
0.0912
7
A
227.3123
0.2012
8
A
286.2548
1.1224
9
A
291.7113
1.1051
10
A
325.8095
0.9249
11
A
377.9713
0.3729
12
A
396.2417
0.5207
13
A
456.5377
3.1933
14
A
511.6885
1.9186
15
A
597.1898
1.2393
16
A
610.9862
3.6157
17
A
679.1431
15.8495
18
A
706.2504
20.1984
19
A
770.7609
24.0998
20
A
793.8854
34.8729
21
A
868.1970
10.6222
22
A
910.7253
5.5855
23
A
917.1686
3.6337
24
A
927.9387
9.1258
25
A
985.1897
0.1920
26
A
1009.5319
11.9468
27
A
1015.3470
5.2860
28
A
1058.2783
7.7251
29
A
1063.9564
1.5225
30
A
1075.4041
13.1944
31
A
1095.4494
15.4868
32
A
1122.5459
1.4437
33
A
1144.0441
2.4264
34
A
1198.2555
0.1471
35
A
1279.3316
16.9295
36
A
1294.5512
1.5197
37
A
1337.5468
0.5495
38
A
1375.8853
0.2521
39
A
1409.9182
1.5603
40
A
1421.7688
1.3265
41
A
1449.2669
18.3558
42
A
1481.4155
1.5401
43
A
1485.1283
7.2715
44
A
1491.0056
13.0358
45
A
1498.3566
9.3546
46
A
1508.4102
25.0171
47
A
1592.9634
45.3167
48
A
1626.2551
37.4544
49
A
1699.3260
4.6239
50
A
3012.9157
38.6077
51
A
3023.7712
18.7223
52
A
3046.6298
16.2583
53
A
3066.2101
14.9918
54
A
3108.0572
5.8409
55
A
3126.3202
15.9493
56
A
3135.2696
34.2381
57
A
3169.1270
7.4889
58
A
3191.3802
9.5024
59
A
3201.7049
0.6074
60
A
3203.4180
2.0357
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION.