WebMO Job Summary
395865: C8H11B anti-Markovnikov BH3 styrene product, Optimize + Vib Freq - Gaussian
Raw Output
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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
8
H
11
B
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-336.401795747 Hartree
ZPE
0.166097 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-336.226565 Hartree
Enthalpy
-336.225621 Hartree
Free Energy
-336.269847 Hartree
C
v
34.424 cal/mol-K
Entropy
93.080 cal/mol-K
Dipole Moment
0.6690 Debye
Server
class (397438)
CPU time
8955 sec
Geometry Sequence Energies
Step
Energy (au)
0
-336.400836681
1
-336.401113503
2
-336.401067248
3
-336.401633786
4
-336.401735690
5
-336.401756324
6
-336.401740444
7
-336.401791630
8
-336.401782362
9
-336.401794206
10
-336.401795121
11
-336.401795620
12
-336.401795747
13
-336.401795747
14
-336.401795747
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.51223
0.11715538221
b
1.09487
0.03652093209
c
0.99170
0.03307955132
Partial Charges
Atom
Symbol
Charge
1
C
-0.143039
2
C
-0.086545
3
C
-0.159319
4
C
-0.389075
5
C
0.886157
6
C
-0.503942
7
H
0.077084
8
C
0.039741
9
C
-0.570694
10
H
0.137574
11
H
0.130568
12
H
0.079589
13
H
0.085603
14
H
0.081829
15
H
0.080512
16
H
0.081825
17
H
0.131625
18
B
0.072768
19
H
-0.016147
20
H
-0.016116
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
42.7659
0.1450
2
A
125.5482
0.5099
3
A
166.8492
1.0609
4
A
197.1822
0.1909
5
A
205.6670
0.6459
6
A
211.8946
0.1227
7
A
311.5633
0.5020
8
A
415.2413
0.0190
9
A
424.9463
0.4178
10
A
532.8081
8.7697
11
A
547.7245
8.5289
12
A
637.2472
0.0542
13
A
712.1960
43.7870
14
A
735.8422
2.3835
15
A
772.6837
19.1187
16
A
850.9164
0.1890
17
A
865.7999
6.8640
18
A
882.7431
16.8364
19
A
919.1510
8.2999
20
A
923.9295
0.3104
21
A
974.9821
0.0461
22
A
993.0514
0.0174
23
A
1010.8623
9.4659
24
A
1021.9637
1.7560
25
A
1050.7381
5.7937
26
A
1063.2173
29.6860
27
A
1103.7517
7.9265
28
A
1108.5844
14.4167
29
A
1182.3195
0.1071
30
A
1206.2785
2.0897
31
A
1208.4708
6.0804
32
A
1238.7329
17.2772
33
A
1280.7186
35.5537
34
A
1295.2313
1.2401
35
A
1346.8940
0.4341
36
A
1383.1511
2.1689
37
A
1399.4500
2.7939
38
A
1488.3009
6.0372
39
A
1495.8185
8.5745
40
A
1500.6950
5.2647
41
A
1530.2953
18.3127
42
A
1619.6145
1.0847
43
A
1639.9250
12.3519
44
A
2576.2702
125.2295
45
A
2648.8988
126.1129
46
A
3023.4298
27.6047
47
A
3024.1087
17.6674
48
A
3086.5145
21.2712
49
A
3093.0646
20.5003
50
A
3149.4391
8.5882
51
A
3156.2511
1.8115
52
A
3166.1925
8.1444
53
A
3173.3443
32.5605
54
A
3184.9613
14.6725
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL