WebMO Job Summary
262171: C5H11(+1) 2-to 3-pentyl carbocation TS (H2O, 95C), 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 temperature=368.0
Method
B3LYP
Stoichiometry
C
5
H
11
(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-196.989925061 Hartree
ZPE
0.144499 Hartree
Conditions
368.000K, 1.00000 atm
Internal Energy
-196.835852 Hartree
Enthalpy
-196.834687 Hartree
Free Energy
-196.884286 Hartree
C
v
28.212 cal/mol-K
Entropy
84.576 cal/mol-K
Dipole Moment
3.2860 Debye
Server
class (263116)
CPU time
4936.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-196.964438258
1
-196.981209554
2
-196.988608128
3
-196.989675695
4
-196.988085351
5
-196.986754976
6
-196.989457650
7
-196.989924911
8
-196.989949636
9
-196.989943204
10
-196.989899181
11
-196.989904559
12
-196.989924447
13
-196.989924533
14
-196.989924276
15
-196.989925041
16
-196.989925061
17
-196.989925061
18
-196.989925061
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
18.90038
0.63044881536
b
1.98705
0.06628085354
c
1.92417
0.06418340251
Partial Charges
Atom
Symbol
Charge
1
C
-0.528079
2
C
0.191020
3
C
0.050755
4
C
-0.243773
5
C
-0.420894
6
H
0.139189
7
H
0.138359
8
H
0.138445
9
H
0.167549
10
H
0.141179
11
H
0.282261
12
H
0.197641
13
H
0.205066
14
H
0.198164
15
H
0.162966
16
H
0.180152
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
-196.0169
649.2249
2
A
102.3916
9.6074
3
A
181.1365
16.2991
4
A
202.4837
4.3980
5
A
219.7883
8.3705
6
A
297.0593
1.2596
7
A
414.5599
11.5192
8
A
475.7717
1.5973
9
A
746.4106
16.9907
10
A
848.3187
19.7745
11
A
886.6857
4.7552
12
A
958.6338
7.3107
13
A
1020.4334
17.1553
14
A
1046.0684
4.5430
15
A
1094.4076
5.6431
16
A
1112.0982
5.2981
17
A
1134.2045
1.9777
18
A
1194.9896
3.9528
19
A
1230.6940
18.3375
20
A
1286.1777
1.6189
21
A
1329.9117
1.3574
22
A
1343.2221
5.6720
23
A
1391.7835
2.4936
24
A
1394.6596
25.0193
25
A
1420.4532
2.4281
26
A
1445.9877
22.6805
27
A
1465.0566
10.3711
28
A
1480.3691
16.8596
29
A
1493.5671
14.8680
30
A
1495.7449
19.7298
31
A
1580.5999
21.8088
32
A
2197.7767
52.5510
33
A
3025.9335
1.4589
34
A
3026.6121
15.0320
35
A
3039.1481
30.4295
36
A
3082.3979
3.8217
37
A
3095.1863
2.5492
38
A
3104.9318
34.6137
39
A
3113.3761
27.3442
40
A
3139.3783
1.6523
41
A
3147.8465
2.1003
42
A
3161.4216
2.3915
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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