WebMO Job Summary
147290: C8H9ONBr(+1) para bromination arenium acetanilide, 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 Geom=Connectivity
Method
B3LYP
Stoichiometry
C
8
H
9
BrNO(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-3014.26072222 Hartree
ZPE
0.156113 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3014.093701 Hartree
Enthalpy
-3014.092757 Hartree
Free Energy
-3014.143618 Hartree
C
v
39.327 cal/mol-K
Entropy
107.046 cal/mol-K
Dipole Moment
6.5143 Debye
Server
class (148184)
CPU time
12996.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-3014.16301937
1
-3014.21627031
2
-3014.24288961
3
-3014.25456279
4
-3014.25899369
5
-3014.26001236
6
-3014.26018213
7
-3014.26003883
8
-3014.26055423
9
-3014.26069057
10
-3014.26071006
11
-3014.26071731
12
-3014.26072022
13
-3014.26072092
14
-3014.26072143
15
-3014.26072188
16
-3014.26072212
17
-3014.26072222
18
-3014.26072222
19
-3014.26072222
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.40598
0.08025485418
b
0.31075
0.01036550426
c
0.29471
0.00983046745
Partial Charges
Atom
Symbol
Charge
1
C
-0.678040
2
C
0.711742
3
N
-0.326804
4
C
0.771587
5
C
-0.554596
6
C
-0.083937
7
C
-0.074872
8
C
-0.271193
9
C
0.114933
10
H
0.188137
11
H
0.166369
12
H
0.199165
13
Br
0.092544
14
H
0.164061
15
H
0.124505
16
H
0.271843
17
O
-0.352333
18
H
0.173258
19
H
0.189850
20
H
0.173781
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
37.2529
1.5876
2
A
47.4966
6.2046
3
A
100.2162
2.2280
4
A
102.8411
1.6814
5
A
142.4413
1.2077
6
A
198.1182
6.0436
7
A
207.7035
1.2748
8
A
305.0160
0.9645
9
A
340.2460
1.1077
10
A
376.1115
6.2916
11
A
406.9587
0.4597
12
A
527.4964
10.8607
13
A
556.5133
11.2079
14
A
584.0427
0.5070
15
A
596.8097
4.0219
16
A
660.7234
71.2683
17
A
707.3181
38.4251
18
A
758.3606
8.7719
19
A
805.9515
43.0707
20
A
815.8864
14.4456
21
A
870.1322
51.1013
22
A
884.2402
56.3835
23
A
920.3799
38.2255
24
A
984.1364
15.9595
25
A
991.0695
96.6789
26
A
1005.4816
1.1936
27
A
1032.3701
2.0552
28
A
1060.3403
5.8342
29
A
1074.6249
4.0875
30
A
1082.1616
5.4301
31
A
1155.4977
434.1440
32
A
1191.6366
23.0053
33
A
1228.1044
25.2443
34
A
1306.4446
7.2764
35
A
1367.5651
7.8942
36
A
1391.8668
80.8290
37
A
1404.4134
42.6131
38
A
1451.7654
60.1673
39
A
1462.1886
29.4250
40
A
1474.9552
14.3483
41
A
1511.5536
315.0513
42
A
1546.0755
445.6129
43
A
1595.4528
119.3259
44
A
1673.6711
234.7586
45
A
1848.7960
163.1374
46
A
3033.6929
12.1628
47
A
3075.1734
24.1036
48
A
3089.8330
0.0436
49
A
3161.8651
0.7895
50
A
3174.4752
0.0060
51
A
3195.3825
4.1850
52
A
3200.6288
4.7097
53
A
3252.6543
27.5914
54
A
3549.6840
83.5307
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO