WebMO Job Summary
199631: C8H7ON3 alpha-azidoacetophenone (H2O), 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 SCRF=(PCM,Solvent=Water)
Method
B3LYP
Stoichiometry
C
8
H
7
N
3
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-548.646494122 Hartree
ZPE
0.141266 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-548.495002 Hartree
Enthalpy
-548.494058 Hartree
Free Energy
-548.542729 Hartree
C
v
37.483 cal/mol-K
Entropy
102.436 cal/mol-K
Dipole Moment
7.0251 Debye
Server
class (200682)
CPU time
9163.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-548.646314572
1
-548.646446130
2
-548.646101254
3
-548.646488306
4
-548.646484941
5
-548.646493736
6
-548.646493908
7
-548.646494067
8
-548.646494122
9
-548.646494122
10
-548.646494122
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.00370
0.10019264727
b
0.45906
0.01531259335
c
0.41184
0.01373750370
Partial Charges
Atom
Symbol
Charge
1
C
-0.194889
2
C
0.238854
3
C
0.981303
4
C
0.150105
5
C
-0.269860
6
C
-0.061169
7
C
-0.448604
8
C
-0.713828
9
H
0.126167
10
H
0.114915
11
H
0.116933
12
H
0.114241
13
H
0.129009
14
O
-0.511664
15
N
-0.473626
16
N
0.628383
17
N
-0.281529
18
H
0.171841
19
H
0.183417
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
37.8098
0.5775
2
A
44.1623
1.2852
3
A
78.3874
5.8316
4
A
152.0288
0.4271
5
A
165.7387
4.0609
6
A
223.8432
9.0779
7
A
322.5212
10.4668
8
A
337.2125
15.1510
9
A
407.9517
0.0569
10
A
426.5140
0.4955
11
A
466.6898
4.5176
12
A
572.2477
22.2521
13
A
585.8383
8.7914
14
A
630.1589
6.5871
15
A
636.9981
39.6875
16
A
699.3474
64.9623
17
A
710.9783
22.5555
18
A
772.4533
51.9673
19
A
811.9505
14.1760
20
A
858.4892
0.1732
21
A
919.9511
109.7622
22
A
949.7702
3.4580
23
A
998.0457
0.0621
24
A
1007.2368
8.8739
25
A
1011.0718
40.7658
26
A
1019.2008
21.7676
27
A
1021.0428
0.8675
28
A
1048.0248
2.2240
29
A
1107.8202
10.5838
30
A
1182.7224
11.9435
31
A
1202.9118
64.2832
32
A
1232.1280
335.2481
33
A
1262.4953
4.1095
34
A
1323.6232
165.3278
35
A
1331.1859
8.5658
36
A
1358.0824
7.2679
37
A
1375.5494
74.6432
38
A
1467.9248
16.1481
39
A
1482.1500
28.7139
40
A
1528.0382
1.7713
41
A
1613.9451
29.1842
42
A
1631.9149
69.8693
43
A
1716.1758
326.3298
44
A
2191.3233
1171.3519
45
A
3025.5534
35.7303
46
A
3117.7950
9.1168
47
A
3171.5305
0.2991
48
A
3180.9381
9.5507
49
A
3189.0595
20.2261
50
A
3199.0202
16.6806
51
A
3201.1073
5.3908
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk