WebMO Job Summary
262211: C5H11(+1) syn 2-pentyl carbocation (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
-196.991763604 Hartree
ZPE
0.145093 Hartree
Conditions
368.000K, 1.00000 atm
Internal Energy
-196.836340 Hartree
Enthalpy
-196.835175 Hartree
Free Energy
-196.886625 Hartree
C
v
30.203 cal/mol-K
Entropy
87.732 cal/mol-K
Dipole Moment
5.7046 Debye
Server
class (263156)
CPU time
2600.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-196.991694790
1
-196.991740442
2
-196.991758351
3
-196.991760464
4
-196.991761860
5
-196.991762121
6
-196.991763043
7
-196.991763492
8
-196.991763604
9
-196.991763604
10
-196.991763604
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
13.32772
0.44456488629
b
2.37440
0.07920145876
c
2.11873
0.07067322554
Partial Charges
Atom
Symbol
Charge
1
C
-0.548404
2
C
0.418906
3
C
-0.192853
4
C
-0.144676
5
C
-0.516633
6
H
0.133463
7
H
0.132274
8
H
0.132241
9
H
0.146697
10
H
0.139057
11
H
0.235974
12
H
0.205683
13
H
0.209360
14
H
0.203227
15
H
0.182428
16
H
0.263254
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
73.0715
0.7298
2
A
145.4208
5.5836
3
A
182.8918
4.5440
4
A
201.2124
5.4373
5
A
240.4475
1.7980
6
A
338.0718
5.8103
7
A
509.1920
9.0831
8
A
583.3759
3.9875
9
A
681.0503
81.5930
10
A
792.4397
22.5727
11
A
853.9864
10.2633
12
A
945.9983
4.8672
13
A
967.4306
8.1236
14
A
1035.2260
13.6403
15
A
1051.6931
51.5803
16
A
1102.5588
103.8511
17
A
1156.9829
10.2768
18
A
1193.0868
49.0025
19
A
1252.2281
24.9559
20
A
1282.2112
205.7848
21
A
1314.8872
18.2594
22
A
1321.5840
18.5509
23
A
1347.8823
4.0442
24
A
1367.2829
30.3900
25
A
1414.7098
1.3957
26
A
1425.4023
7.4500
27
A
1459.3311
17.8904
28
A
1482.0040
6.4780
29
A
1491.6090
12.9600
30
A
1499.9577
17.6373
31
A
1524.8911
68.3577
32
A
2844.5196
118.8719
33
A
2889.2612
99.8640
34
A
2986.5259
37.3928
35
A
3028.3639
24.0249
36
A
3038.2364
25.3201
37
A
3068.4081
0.3589
38
A
3072.7748
9.3728
39
A
3092.1414
56.5022
40
A
3102.2058
35.6537
41
A
3150.0229
0.8114
42
A
3178.0038
4.9499
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP