WebMO Job Summary
385234: C9H11ON 2-methylacetanilide, 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
NO
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-479.726797097 Hartree
ZPE
0.181738 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-479.534245 Hartree
Enthalpy
-479.533301 Hartree
Free Energy
-479.582117 Hartree
C
v
40.173 cal/mol-K
Entropy
102.742 cal/mol-K
Dipole Moment
3.3038 Debye
Server
class (386817)
CPU time
9851.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-479.726790330
1
-479.726791754
2
-479.726795762
3
-479.726796024
4
-479.726796980
5
-479.726797044
6
-479.726797078
7
-479.726797097
8
-479.726797097
9
-479.726797097
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.27410
0.07585581089
b
0.75471
0.02517441583
c
0.62312
0.02078504590
Partial Charges
Atom
Symbol
Charge
1
C
0.454200
2
N
-0.349208
3
C
-0.298122
4
C
0.850885
5
C
-0.110222
6
C
-0.148884
7
C
-0.041199
8
C
-0.247809
9
H
0.083737
10
H
0.082683
11
H
0.083435
12
H
0.080231
13
C
-0.502763
14
H
0.112965
15
H
0.124197
16
H
0.177809
17
O
-0.480752
18
C
-0.503141
19
H
0.150986
20
H
0.148680
21
H
0.107587
22
H
0.224703
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
43.6728
0.4243
2
A
74.8033
7.3272
3
A
89.1728
2.7562
4
A
114.4442
3.5207
5
A
151.4816
0.6154
6
A
202.3063
6.0565
7
A
286.4403
2.4428
8
A
303.1876
0.6312
9
A
340.9361
0.2898
10
A
437.5032
5.1964
11
A
460.5876
3.4468
12
A
469.4884
71.9042
13
A
520.7900
11.4408
14
A
544.1161
1.2138
15
A
579.6925
9.1944
16
A
629.8248
1.8155
17
A
668.0724
4.4585
18
A
729.0496
11.1258
19
A
754.6930
43.4817
20
A
782.8530
8.6027
21
A
864.1527
0.1280
22
A
878.8079
1.8886
23
A
942.7639
0.8986
24
A
966.4524
2.7858
25
A
984.8598
0.0297
26
A
1010.1916
1.2503
27
A
1015.0041
13.0636
28
A
1053.1173
5.9088
29
A
1066.8417
4.4895
30
A
1071.6801
4.0777
31
A
1143.9225
9.3514
32
A
1185.8407
0.1103
33
A
1212.8075
1.5345
34
A
1237.6585
33.9692
35
A
1259.5776
102.5821
36
A
1311.2252
32.3350
37
A
1324.4641
25.0905
38
A
1399.1054
30.4175
39
A
1415.7144
4.2165
40
A
1467.5550
69.6490
41
A
1471.8991
6.6815
42
A
1477.0386
27.0095
43
A
1487.6177
15.7583
44
A
1496.0084
68.1402
45
A
1518.0422
166.2186
46
A
1534.4453
9.1560
47
A
1620.6375
0.9323
48
A
1642.0998
6.7643
49
A
1746.8176
215.5197
50
A
3031.5306
22.7768
51
A
3041.7112
9.8004
52
A
3084.8821
9.9808
53
A
3105.2053
14.2909
54
A
3107.2374
10.7735
55
A
3119.9714
7.9856
56
A
3157.1365
7.7168
57
A
3161.5724
2.6578
58
A
3174.1565
20.2553
59
A
3187.8311
15.5643
60
A
3612.9920
22.2332
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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