WebMO Job Summary
261988: C10H10O4Br(-1) SN2 TS (H2O), Transition State Optimization - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCRF=(PCM,Solvent=Water) FREQ
Method
B3LYP
Stoichiometry
C
10
H
10
BrO
4
(1-)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-3262.48177099 Hartree
ZPE
0.181569 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3262.284750 Hartree
Enthalpy
-3262.283805 Hartree
Free Energy
-3262.346705 Hartree
C
v
53.571 cal/mol-K
Entropy
132.382 cal/mol-K
Dipole Moment
6.1271 Debye
Server
class (262933)
CPU time
34942.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-3262.48170683
1
-3262.48176898
2
-3262.48176776
3
-3262.48177084
4
-3262.48176941
5
-3262.48177099
6
-3262.48177099
7
-3262.48177099
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.78825
0.02629318980
b
0.16740
0.00558386295
c
0.15411
0.00514055627
Partial Charges
Atom
Symbol
Charge
1
C
-0.105274
2
O
-0.336365
3
C
0.618910
4
O
-0.478461
5
C
-0.413002
6
H
0.224274
7
H
0.203998
8
H
0.147919
9
H
0.153072
10
H
0.151706
11
Br
-0.511068
12
O
-0.519056
13
C
0.329093
14
C
-0.500840
15
C
-0.530461
16
C
0.621075
17
C
-0.600703
18
C
0.434196
19
H
0.116195
20
H
0.110131
21
C
0.137509
22
O
-0.545240
23
H
0.090505
24
H
0.105683
25
H
0.096206
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
-441.4758
3064.9736
2
A
18.5761
0.1478
3
A
35.0416
1.2606
4
A
46.5059
0.8379
5
A
65.6208
12.3448
6
A
90.2403
1.3224
7
A
114.8548
0.6348
8
A
130.1111
14.7545
9
A
145.4181
3.2910
10
A
156.4525
11.1701
11
A
165.3290
7.5774
12
A
193.8819
23.2048
13
A
207.3846
7.0014
14
A
232.1861
7.6185
15
A
294.6311
25.2318
16
A
321.4933
23.5147
17
A
414.0215
52.0483
18
A
432.0891
4.3739
19
A
434.8191
6.1005
20
A
495.6058
23.3300
21
A
523.9874
22.0302
22
A
611.6820
163.4437
23
A
650.6077
62.0255
24
A
661.9352
32.5169
25
A
731.3069
20.3267
26
A
744.8990
1.1128
27
A
807.3887
3.1961
28
A
819.5571
2.3297
29
A
852.6462
54.4669
30
A
855.3706
26.3472
31
A
858.8576
84.1724
32
A
961.7690
0.1262
33
A
967.3588
0.1182
34
A
988.1125
0.4969
35
A
1002.0069
55.2945
36
A
1005.2207
11.5756
37
A
1027.8555
1.1509
38
A
1049.7261
252.6418
39
A
1055.9095
313.4596
40
A
1126.6670
14.4411
41
A
1163.3401
694.5870
42
A
1168.3246
1.8951
43
A
1208.4843
2.5079
44
A
1249.8399
555.5044
45
A
1268.1395
582.8206
46
A
1296.1142
28.3764
47
A
1331.2963
297.9701
48
A
1342.7297
1217.4845
49
A
1424.3172
15.4899
50
A
1435.4507
36.0749
51
A
1466.8711
173.9323
52
A
1472.1342
28.6274
53
A
1475.7797
16.4368
54
A
1485.0867
13.8548
55
A
1520.3195
635.5897
56
A
1548.3138
54.1895
57
A
1600.4101
1475.7332
58
A
1673.5889
411.8306
59
A
1731.9808
478.7035
60
A
2897.5035
227.9004
61
A
3055.0213
36.2676
62
A
3129.2560
24.5797
63
A
3146.0885
22.0683
64
A
3162.2655
16.7225
65
A
3168.0603
9.5790
66
A
3174.6934
28.2302
67
A
3191.0280
6.2567
68
A
3242.4097
1.9072
69
A
3373.4635
12.3878
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark