WebMO Job Summary
385216: C9H10ONBr 4-bromo-2-methylacetanilide, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
9
H
10
BrNO
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-3053.26828646 Hartree
ZPE
0.171910 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3053.084064 Hartree
Enthalpy
-3053.083120 Hartree
Free Energy
-3053.137312 Hartree
C
v
44.337 cal/mol-K
Entropy
114.057 cal/mol-K
Dipole Moment
4.8224 Debye
Server
class (386799)
CPU time
6432 sec
Geometry Sequence Energies
Step
Energy (au)
0
-3053.26828391
1
-3053.26828646
2
-3053.26828646
3
-3053.26828646
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.87815
0.06264834054
b
0.27026
0.00901490324
c
0.23695
0.00790380124
Partial Charges
Atom
Symbol
Charge
1
C
-0.554580
2
C
0.322928
3
C
0.370858
4
C
-0.101082
5
C
-0.528422
6
C
0.292767
7
C
-0.369797
8
H
0.104461
9
Br
-0.064172
10
H
0.115167
11
H
0.158023
12
N
-0.340569
13
C
0.670057
14
C
-0.630640
15
H
0.151871
16
H
0.108727
17
H
0.151871
18
O
-0.472917
19
H
0.207480
20
H
0.132321
21
H
0.137823
22
H
0.137823
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
32.7092
6.4226
2
A"
35.9086
1.9170
3
A"
59.5827
0.8112
4
A'
123.8178
3.3948
5
A"
145.3422
0.0092
6
A"
184.6918
1.3016
7
A"
197.5042
0.4389
8
A'
211.8346
0.4858
9
A'
240.7956
1.5043
10
A'
295.6583
5.9966
11
A"
347.9784
0.0004
12
A'
392.0421
8.4448
13
A"
449.9278
2.7014
14
A'
458.7832
3.8725
15
A"
503.9128
53.7665
16
A'
540.2840
1.2508
17
A"
559.4456
0.7777
18
A'
584.2630
2.9703
19
A"
626.5388
2.0178
20
A'
685.8349
14.9479
21
A"
729.2565
0.6524
22
A'
816.3512
4.6207
23
A"
849.8766
29.5643
24
A'
871.2747
24.4426
25
A"
892.9722
10.4558
26
A'
962.8426
14.6250
27
A"
982.5724
1.1041
28
A'
1012.2730
3.4334
29
A'
1016.8573
22.1386
30
A"
1051.1575
5.5454
31
A"
1061.7233
1.3992
32
A'
1108.9895
13.5949
33
A'
1145.4782
10.8405
34
A'
1205.7372
11.3161
35
A'
1236.0816
60.0290
36
A'
1271.3691
82.2448
37
A'
1306.3894
4.9517
38
A'
1323.7088
151.6235
39
A'
1401.5515
35.2698
40
A'
1416.8492
3.5592
41
A'
1427.7577
72.4160
42
A"
1470.7205
7.1591
43
A'
1480.9840
74.4545
44
A'
1490.0487
9.3429
45
A"
1492.7982
7.6225
46
A'
1516.3504
64.8644
47
A'
1545.4530
414.7956
48
A'
1613.4899
56.1644
49
A'
1635.5592
16.7997
50
A'
1745.8630
236.0951
51
A'
3004.7400
28.1143
52
A'
3041.6092
9.3627
53
A"
3044.9485
15.5556
54
A'
3110.0836
12.2226
55
A'
3112.6806
14.3979
56
A"
3113.0769
2.9862
57
A'
3187.4810
2.0711
58
A'
3198.7505
0.6323
59
A'
3241.2672
10.0613
60
A'
3645.9543
29.1133
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.