WebMO Job Summary
199559: C8H7ON3 alpha-azidoacetophenone, 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
8
H
7
N
3
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-548.635981012 Hartree
ZPE
0.141169 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-548.484556 Hartree
Enthalpy
-548.483612 Hartree
Free Energy
-548.532355 Hartree
C
v
37.542 cal/mol-K
Entropy
102.588 cal/mol-K
Dipole Moment
5.2871 Debye
Server
class (200613)
CPU time
11191.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-548.570702368
1
-548.610675238
2
-548.594795371
3
-548.628709389
4
-548.629852625
5
-548.635247389
6
-548.635174141
7
-548.635797756
8
-548.635956266
9
-548.635977444
10
-548.635980573
11
-548.635980987
12
-548.635981012
13
-548.635981012
14
-548.635981012
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.03135
0.10111495200
b
0.45931
0.01532093246
c
0.41069
0.01369914383
Partial Charges
Atom
Symbol
Charge
1
C
-0.142128
2
C
0.106752
3
C
1.029247
4
C
0.131139
5
C
-0.224211
6
C
-0.050260
7
C
-0.425896
8
C
-0.709092
9
H
0.097608
10
H
0.091785
11
H
0.094372
12
H
0.094404
13
H
0.129577
14
O
-0.435733
15
N
-0.404961
16
N
0.515417
17
N
-0.192004
18
H
0.144916
19
H
0.149068
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
38.6715
0.4735
2
A
42.1666
0.7791
3
A
80.1469
2.6949
4
A
151.7127
0.1486
5
A
161.9324
2.5270
6
A
216.4408
3.9130
7
A
319.7129
6.6572
8
A
336.9251
8.0605
9
A
408.5519
0.0530
10
A
424.1895
0.2857
11
A
464.8990
2.8892
12
A
567.7450
14.6404
13
A
581.6624
3.9044
14
A
630.7896
6.7875
15
A
637.0045
17.8471
16
A
701.0853
35.1163
17
A
711.2428
12.8010
18
A
768.1744
33.4213
19
A
814.4287
6.1456
20
A
858.6062
0.3483
21
A
925.8713
67.4289
22
A
943.2882
6.1284
23
A
991.2294
0.1749
24
A
1001.9489
7.0308
25
A
1011.1211
26.8437
26
A
1015.5329
1.4745
27
A
1020.8766
8.7686
28
A
1049.3857
0.7927
29
A
1107.5389
5.1579
30
A
1186.5396
3.8764
31
A
1203.8276
47.8966
32
A
1229.3283
176.3317
33
A
1254.9923
2.5366
34
A
1327.4365
83.4127
35
A
1333.2068
7.8420
36
A
1355.3102
7.9243
37
A
1371.1158
51.7170
38
A
1469.5009
5.4698
39
A
1483.8664
17.5570
40
A
1527.9219
0.2279
41
A
1617.9104
10.5763
42
A
1636.8336
22.1219
43
A
1750.5693
126.8213
44
A
2221.7186
588.2159
45
A
2990.7784
36.3378
46
A
3103.6243
10.0194
47
A
3165.9156
0.0976
48
A
3175.7738
5.7800
49
A
3184.3851
14.7790
50
A
3193.1447
7.4133
51
A
3199.3718
5.8345
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE