WebMO Job Summary
272967: C8H11B (R)-1-phenylethylborane, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
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
-336.404788212 Hartree
ZPE
0.166713 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-336.229268 Hartree
Enthalpy
-336.228323 Hartree
Free Energy
-336.271643 Hartree
C
v
34.044 cal/mol-K
Entropy
91.174 cal/mol-K
Dipole Moment
0.9382 Debye
Server
class (273911)
CPU time
14430.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-336.385148927
1
-336.398839164
2
-336.400266269
3
-336.399289881
4
-336.401034635
5
-336.401408637
6
-336.401693180
7
-336.401797412
8
-336.401331899
9
-336.402702925
10
-336.378220436
11
-336.401189720
12
-336.403723908
13
-336.399300494
14
-336.394610721
15
-336.395110938
16
-336.403974167
17
-336.404650957
18
-336.404003439
19
-336.404731931
20
-336.404785704
21
-336.404787987
22
-336.404788212
23
-336.404788212
24
-336.404788212
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.36464
0.11223230973
b
1.18652
0.03957804702
c
1.03503
0.03452488455
Partial Charges
Atom
Symbol
Charge
1
C
0.051419
2
C
-0.597523
3
H
0.124250
4
H
0.119976
5
H
0.118070
6
C
0.896680
7
C
-0.216256
8
C
-0.106924
9
C
-0.111841
10
C
-0.156798
11
C
-0.641488
12
H
0.086926
13
H
0.085263
14
H
0.085328
15
H
0.085594
16
H
0.087831
17
B
0.062694
18
H
-0.032080
19
H
-0.025163
20
H
0.084043
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
48.9933
0.1588
2
A
114.3514
0.8294
3
A
195.1185
7.8427
4
A
232.9773
1.5917
5
A
234.5452
5.0107
6
A
313.0602
0.7013
7
A
368.8742
1.4736
8
A
413.1940
0.0100
9
A
429.4049
0.7049
10
A
510.0589
27.0566
11
A
549.0180
1.2848
12
A
635.0218
0.0347
13
A
708.2960
43.1943
14
A
744.2322
5.2403
15
A
767.3109
17.8435
16
A
808.0878
8.1748
17
A
853.3043
0.0068
18
A
887.4314
11.0672
19
A
928.7073
2.6010
20
A
979.8323
2.2334
21
A
982.4709
37.2504
22
A
998.7106
0.1002
23
A
1016.4913
0.6702
24
A
1037.2412
2.3418
25
A
1052.7270
5.8389
26
A
1078.1533
16.7977
27
A
1095.1107
6.3794
28
A
1125.5714
5.7219
29
A
1170.7015
22.7407
30
A
1184.4313
0.0139
31
A
1199.3074
2.8119
32
A
1208.9110
1.0381
33
A
1247.4324
39.0795
34
A
1321.1716
3.9294
35
A
1354.6305
2.8093
36
A
1381.2525
1.1896
37
A
1415.0606
2.9143
38
A
1483.8633
6.8199
39
A
1498.2271
5.3547
40
A
1503.5321
12.3580
41
A
1524.5086
9.2872
42
A
1614.3588
0.9480
43
A
1633.3265
0.8171
44
A
2575.0011
105.1597
45
A
2651.5202
108.3471
46
A
3020.3758
38.7656
47
A
3043.9199
9.3505
48
A
3076.8822
26.9516
49
A
3089.5055
31.3700
50
A
3157.7066
2.5913
51
A
3164.6382
0.4030
52
A
3173.8886
16.4239
53
A
3184.3716
21.0064
54
A
3191.7377
7.8114
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
QED = W**5 (WHICH WAS WHAT WE WANTED)