WebMO Job Summary
163645: C8H8ONBr ortho-bromoacetanilide 2 C1, 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
8
BrNO
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-3013.94125275 Hartree
ZPE
0.144397 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3013.786223 Hartree
Enthalpy
-3013.785279 Hartree
Free Energy
-3013.835819 Hartree
C
v
38.292 cal/mol-K
Entropy
106.370 cal/mol-K
Dipole Moment
1.9225 Debye
Server
class (164525)
CPU time
13645.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-3013.93853199
1
-3013.94107482
2
-3013.94107432
3
-3013.94109057
4
-3013.94111203
5
-3013.94114789
6
-3013.94116827
7
-3013.94120943
8
-3013.94123049
9
-3013.94123547
10
-3013.94124301
11
-3013.94124903
12
-3013.94125102
13
-3013.94125257
14
-3013.94125272
15
-3013.94125274
16
-3013.94125275
17
-3013.94125275
18
-3013.94125275
19
-3013.94125275
20
-3013.94125275
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.94389
0.03148478138
b
0.64616
0.02155357758
c
0.38448
0.01282487233
Partial Charges
Atom
Symbol
Charge
1
C
-0.649658
2
C
0.667354
3
N
-0.277756
4
C
-0.338103
5
C
-0.091021
6
C
-0.327602
7
C
-0.009610
8
C
-0.778261
9
C
1.281715
10
Br
-0.093409
11
H
0.118826
12
H
0.089662
13
H
0.091334
14
H
0.159616
15
H
0.210417
16
O
-0.472973
17
H
0.151258
18
H
0.151264
19
H
0.116946
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
28.0180
1.5578
2
A
44.6389
7.3507
3
A
83.2317
1.3792
4
A
125.1459
4.3808
5
A
151.3479
0.3956
6
A
225.0456
3.6059
7
A
278.1528
0.9266
8
A
278.3073
1.0336
9
A
371.6655
4.2447
10
A
407.3598
0.2711
11
A
446.5795
4.7390
12
A
538.7086
10.9022
13
A
546.3455
17.7175
14
A
562.5997
27.1186
15
A
635.1044
6.6045
16
A
655.9767
5.0836
17
A
693.4078
12.2009
18
A
721.6403
0.5120
19
A
763.4839
65.1917
20
A
849.4195
1.0109
21
A
881.6533
1.6293
22
A
958.0991
2.9604
23
A
964.5531
2.8818
24
A
996.4488
0.7988
25
A
1018.5820
18.7738
26
A
1033.1701
46.1673
27
A
1052.8944
5.8205
28
A
1069.6789
6.8321
29
A
1147.1022
0.4106
30
A
1188.0724
1.3409
31
A
1238.2829
75.8362
32
A
1263.3322
33.1150
33
A
1310.9509
2.0884
34
A
1322.8590
192.5919
35
A
1402.1141
37.7290
36
A
1464.8384
139.0375
37
A
1472.0540
6.6919
38
A
1489.7901
9.3169
39
A
1493.7435
20.8941
40
A
1556.4095
383.4691
41
A
1611.5034
37.8081
42
A
1630.5698
89.1820
43
A
1746.4597
219.6527
44
A
3043.8891
6.4647
45
A
3113.7354
2.9649
46
A
3116.5984
13.6058
47
A
3173.4997
2.6626
48
A
3187.5827
9.3050
49
A
3201.3388
3.9153
50
A
3239.6134
10.0275
51
A
3587.3177
60.0487
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI