WebMO Job Summary
272943: C9H11Br 1-bromo-1-phenylpropane conformer C, 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
9
H
11
Br
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-2923.83701022 Hartree
ZPE
0.174900 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2923.652148 Hartree
Enthalpy
-2923.651204 Hartree
Free Energy
-2923.699267 Hartree
C
v
36.856 cal/mol-K
Entropy
101.157 cal/mol-K
Dipole Moment
2.5587 Debye
Server
class (273887)
CPU time
7564.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-2923.83699285
1
-2923.83700841
2
-2923.83701013
3
-2923.83701022
4
-2923.83701022
5
-2923.83701022
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.34168
0.04475362752
b
0.59972
0.02000450592
c
0.49301
0.01644504346
Partial Charges
Atom
Symbol
Charge
1
C
1.350800
2
C
-0.427436
3
C
-0.051951
4
C
-0.504309
5
H
0.122922
6
H
0.118980
7
H
0.134124
8
C
-0.270982
9
C
-0.180542
10
C
-0.061432
11
C
-0.167800
12
C
-0.757182
13
H
0.090767
14
H
0.087081
15
H
0.086263
16
H
0.087110
17
H
0.082781
18
H
0.102956
19
H
0.124573
20
Br
-0.098256
21
H
0.131531
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
37.9708
0.0580
2
A
76.7291
0.5715
3
A
111.7779
0.6784
4
A
171.0291
0.3932
5
A
182.2757
0.1136
6
A
236.8045
1.9984
7
A
255.7061
0.9851
8
A
292.7588
6.3909
9
A
414.0997
0.2159
10
A
420.1191
0.2960
11
A
511.1221
8.6939
12
A
570.8836
9.9006
13
A
632.5548
11.5850
14
A
655.6137
64.7546
15
A
708.7408
49.0438
16
A
762.3203
1.7386
17
A
784.3600
11.1172
18
A
838.6852
10.8432
19
A
851.8704
0.1695
20
A
912.6703
6.9867
21
A
934.6162
0.1050
22
A
979.1395
0.0843
23
A
999.7340
0.0396
24
A
1018.3323
0.4068
25
A
1025.8469
1.4628
26
A
1050.1836
2.6618
27
A
1087.3167
5.2515
28
A
1095.7609
2.1108
29
A
1125.6884
11.5304
30
A
1184.1383
1.1212
31
A
1193.9990
22.8172
32
A
1206.7389
0.6716
33
A
1224.2043
13.2587
34
A
1270.7755
1.4457
35
A
1327.0452
1.2482
36
A
1353.7820
8.8029
37
A
1356.0071
0.8700
38
A
1395.6655
3.3776
39
A
1414.3044
2.4826
40
A
1490.7505
7.2339
41
A
1493.5954
4.4470
42
A
1497.6868
5.8647
43
A
1509.3434
7.8665
44
A
1531.6723
4.3181
45
A
1622.4213
0.6988
46
A
1640.6403
0.1323
47
A
3027.3550
23.7179
48
A
3047.2125
8.7264
49
A
3073.7117
3.0487
50
A
3088.9643
21.4825
51
A
3100.9905
27.5002
52
A
3111.9664
16.5067
53
A
3157.4955
4.5245
54
A
3164.0862
0.0534
55
A
3172.9205
10.5320
56
A
3180.8832
20.9941
57
A
3189.0392
10.8946
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?)