WebMO Job Summary
273838: C6H10Br(+1) cyclohexene bromonium, 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
6
H
10
Br(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-2808.57343817 Hartree
ZPE
0.147492 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2808.418883 Hartree
Enthalpy
-2808.417939 Hartree
Free Energy
-2808.458207 Hartree
C
v
26.660 cal/mol-K
Entropy
84.751 cal/mol-K
Dipole Moment
2.7638 Debye
Server
class (274782)
CPU time
6613.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-2808.51546471
1
-2808.54516363
2
-2808.55434230
3
-2808.57134464
4
-2808.57212024
5
-2808.57301647
6
-2808.57330859
7
-2808.57338586
8
-2808.57342475
9
-2808.57343400
10
-2808.57343722
11
-2808.57343781
12
-2808.57343817
13
-2808.57343817
14
-2808.57343817
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.21925
0.10738262135
b
1.27585
0.04255777509
c
1.12821
0.03763303478
Partial Charges
Atom
Symbol
Charge
1
C
-0.329711
2
C
0.033194
3
C
-0.077531
4
C
-0.264519
5
C
-0.241480
6
C
-0.177627
7
H
0.146112
8
H
0.153714
9
H
0.150649
10
H
0.158707
11
H
0.190506
12
H
0.183804
13
H
0.208466
14
Br
0.297069
15
H
0.208492
16
H
0.184158
17
H
0.175997
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
89.1080
2.0846
2
A
172.2515
14.5300
3
A
208.8927
8.3373
4
A
297.7477
7.2817
5
A
392.1365
13.6747
6
A
408.1935
27.6579
7
A
464.4587
8.7724
8
A
512.7934
2.8091
9
A
673.9618
12.3549
10
A
775.7310
9.4838
11
A
797.4620
6.2508
12
A
843.0641
19.0788
13
A
865.1220
14.9292
14
A
893.9302
5.3573
15
A
988.2745
6.8092
16
A
994.6920
7.6619
17
A
1011.1655
9.0025
18
A
1035.4936
4.4930
19
A
1068.5624
0.4013
20
A
1118.3304
3.8373
21
A
1151.7577
15.9611
22
A
1192.9960
3.3821
23
A
1217.8515
3.1299
24
A
1257.4319
5.2787
25
A
1298.1006
2.4088
26
A
1358.7738
0.9049
27
A
1361.3244
15.2274
28
A
1374.9015
0.3002
29
A
1394.0652
0.8452
30
A
1412.3890
19.2179
31
A
1420.5997
12.8212
32
A
1442.2600
39.5414
33
A
1465.3635
10.4988
34
A
1501.4416
12.4931
35
A
1506.0538
9.4083
36
A
2966.4934
12.7620
37
A
3029.6407
10.4084
38
A
3036.8200
0.6640
39
A
3048.9928
12.2048
40
A
3064.0729
5.0162
41
A
3080.7231
1.1549
42
A
3099.9836
4.5482
43
A
3103.5458
3.3519
44
A
3166.8688
5.9586
45
A
3177.8938
6.3255
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL.