WebMO Job Summary
273156: C5H11(+1) 2-pentyl carbocation C1, 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
5
H
11
(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-196.90879967 Hartree
ZPE
0.146494 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-196.755018 Hartree
Enthalpy
-196.754073 Hartree
Free Energy
-196.793301 Hartree
C
v
24.849 cal/mol-K
Entropy
82.561 cal/mol-K
Dipole Moment
2.9270 Debye
Server
class (274100)
CPU time
1879.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-196.908798551
1
-196.908799009
2
-196.908799209
3
-196.908799316
4
-196.908799481
5
-196.908799600
6
-196.908799670
7
-196.908799670
8
-196.908799670
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
13.47380
0.44943759059
b
2.33178
0.07777980859
c
2.22309
0.07415430044
Partial Charges
Atom
Symbol
Charge
1
C
-0.062951
2
C
-0.320753
3
C
0.366362
4
H
0.193212
5
C
-0.459374
6
H
0.171618
7
H
0.154878
8
H
0.151801
9
H
0.162068
10
H
0.161092
11
C
-0.510666
12
H
0.217973
13
H
0.177615
14
H
0.231221
15
H
0.180584
16
H
0.185319
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
42.8399
0.8582
2
A
116.3517
9.2963
3
A
168.2887
3.9909
4
A
248.5045
4.3469
5
A
279.3503
10.4157
6
A
326.6293
11.6853
7
A
439.2656
2.7618
8
A
641.0819
190.1710
9
A
743.9970
6.5831
10
A
798.7168
9.7535
11
A
906.0978
9.7120
12
A
933.3224
27.8213
13
A
946.0438
12.0470
14
A
1017.4148
43.6213
15
A
1026.9834
83.7133
16
A
1067.1845
33.6273
17
A
1177.7746
11.4086
18
A
1201.6531
27.1492
19
A
1250.1400
4.7045
20
A
1261.9694
50.7906
21
A
1298.1804
1.4200
22
A
1317.5410
3.1309
23
A
1340.5614
72.7061
24
A
1397.8674
16.3016
25
A
1411.8163
6.6361
26
A
1444.0811
30.5124
27
A
1475.8561
14.6176
28
A
1491.6107
4.8806
29
A
1496.1121
8.7873
30
A
1503.6494
14.4460
31
A
1554.1608
49.4129
32
A
2932.4960
93.2787
33
A
3035.8145
14.8090
34
A
3039.6564
0.6923
35
A
3070.0334
4.4345
36
A
3085.8285
1.4250
37
A
3110.7091
12.4686
38
A
3118.7634
0.3732
39
A
3126.2387
0.3721
40
A
3140.1835
7.9963
41
A
3150.9522
5.5173
42
A
3167.8108
1.2178
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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