WebMO Job Summary
262212: C5H11(+1) syn 3-pentyl carbocation C1 (H2O, 95C), 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 SCRF=(PCM,Solvent=Water) temperature=368.0
Method
B3LYP
Stoichiometry
C
5
H
11
(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-196.993013511 Hartree
ZPE
0.145295 Hartree
Conditions
368.000K, 1.00000 atm
Internal Energy
-196.837454 Hartree
Enthalpy
-196.836289 Hartree
Free Energy
-196.887248 Hartree
C
v
30.258 cal/mol-K
Entropy
86.895 cal/mol-K
Dipole Moment
2.0339 Debye
Server
class (263157)
CPU time
2322.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-196.993002333
1
-196.993006712
2
-196.993011261
3
-196.993011741
4
-196.993012665
5
-196.993012985
6
-196.993013348
7
-196.993013511
8
-196.993013511
9
-196.993013511
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
12.61598
0.42082379537
b
2.38613
0.07959272945
c
2.13352
0.07116656684
Partial Charges
Atom
Symbol
Charge
1
C
-0.486363
2
C
-0.251732
3
C
0.507042
4
C
-0.274050
5
C
-0.489132
6
H
0.149852
7
H
0.148581
8
H
0.158125
9
H
0.179142
10
H
0.258343
11
H
0.201431
12
H
0.202505
13
H
0.229249
14
H
0.153133
15
H
0.158854
16
H
0.155019
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
115.5768
8.0918
2
A
133.1693
0.8976
3
A
193.5679
4.0925
4
A
211.1149
0.0242
5
A
253.2053
1.9871
6
A
343.6003
5.2767
7
A
495.4242
83.7136
8
A
556.3062
14.6831
9
A
609.0214
36.2974
10
A
852.3952
12.1771
11
A
871.4559
26.4556
12
A
950.3495
16.4476
13
A
953.1561
10.5225
14
A
1046.7310
45.4735
15
A
1058.9239
6.6278
16
A
1080.4101
106.6901
17
A
1152.8055
12.1109
18
A
1163.9326
5.5298
19
A
1208.7776
38.3279
20
A
1280.7663
53.9652
21
A
1310.0601
48.4161
22
A
1330.8902
53.0812
23
A
1349.0341
5.8668
24
A
1406.2887
4.1406
25
A
1423.3241
0.6591
26
A
1434.0596
6.6347
27
A
1481.5824
9.1029
28
A
1491.1297
4.7927
29
A
1497.0274
20.5401
30
A
1498.2195
19.0009
31
A
1525.1581
90.1179
32
A
2783.5377
150.2797
33
A
2868.3999
84.1336
34
A
3008.5069
30.7979
35
A
3051.4490
9.6296
36
A
3053.5627
13.4953
37
A
3092.8261
4.5672
38
A
3115.3524
13.2683
39
A
3122.7453
11.1205
40
A
3127.0017
12.7304
41
A
3132.6552
12.6400
42
A
3143.4239
0.0204
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS