WebMO Job Summary
146421: C10H11O3N 4-acetyloxyacetanilide conformer 1, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
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
10
H
11
NO
3
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-668.35054684 Hartree
ZPE
0.195285 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-668.142948 Hartree
Enthalpy
-668.142004 Hartree
Free Energy
-668.195403 Hartree
C
v
46.195 cal/mol-K
Entropy
112.388 cal/mol-K
Dipole Moment
1.6871 Debye
Server
class (147406)
CPU time
10685.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-668.267150031
1
-668.315957954
2
-668.317468178
3
-668.349810027
4
-668.350438925
5
-668.350520783
6
-668.350546015
7
-668.350546840
8
-668.350546840
9
-668.350546840
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.76454
0.09221512837
b
0.26292
0.00877006719
c
0.24081
0.00803255698
Partial Charges
Atom
Symbol
Charge
1
C
-0.654165
2
C
0.655884
3
N
-0.395629
4
C
0.672593
5
C
-0.659519
6
C
0.047969
7
C
0.389763
8
C
-0.482641
9
C
0.102277
10
H
0.154118
11
H
0.094963
12
O
-0.492530
13
C
0.734517
14
C
-0.570025
15
H
0.149468
16
H
0.144720
17
H
0.144720
18
O
-0.433653
19
H
0.147747
20
H
0.071140
21
H
0.229171
22
O
-0.481569
23
H
0.154562
24
H
0.138059
25
H
0.138059
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
-73.4090
0.0462
2
A"
-32.5347
3.9217
3
A"
35.4447
1.1335
4
A"
49.2810
10.9057
5
A"
70.3718
0.9318
6
A"
92.9653
0.0049
7
A'
112.9278
8.0479
8
A'
183.6759
0.3269
9
A"
191.3975
0.6336
10
A'
265.8907
0.0997
11
A'
310.4804
5.7253
12
A"
382.5579
0.5270
13
A'
389.7502
11.8596
14
A'
394.5330
1.9066
15
A"
423.0032
0.2856
16
A"
513.6957
31.7073
17
A'
520.7443
0.5229
18
A"
525.7142
43.2475
19
A"
595.4855
1.5917
20
A"
610.8711
3.8246
21
A'
611.2319
18.7975
22
A'
643.7148
0.5702
23
A'
699.5127
1.8425
24
A"
720.4017
0.1058
25
A'
777.8832
5.1388
26
A"
823.3675
12.2062
27
A'
854.8103
1.2598
28
A"
858.4825
53.9591
29
A'
935.6532
22.8668
30
A"
958.2369
1.0617
31
A'
961.5705
6.6119
32
A"
980.7520
0.6240
33
A'
1007.6596
43.8696
34
A'
1024.1621
63.3555
35
A'
1035.1070
41.0571
36
A"
1054.0798
2.8397
37
A"
1065.5253
5.4426
38
A'
1141.7746
15.1689
39
A'
1185.8169
76.2975
40
A'
1218.8429
92.8582
41
A'
1229.8543
755.1286
42
A'
1239.5540
165.2545
43
A'
1276.3262
34.9670
44
A'
1329.8928
124.5585
45
A'
1335.0883
63.9532
46
A'
1393.8478
28.0569
47
A'
1400.9242
63.2073
48
A'
1438.1560
53.7116
49
A'
1471.8078
9.2077
50
A'
1472.3958
22.9801
51
A"
1477.8967
8.8812
52
A"
1486.3483
9.1905
53
A'
1536.2300
175.4212
54
A'
1551.9283
387.8940
55
A'
1627.9787
39.0916
56
A'
1649.3117
18.7468
57
A'
1748.4631
263.8426
58
A'
1789.9834
256.1538
59
A'
3033.2945
6.3108
60
A'
3049.3473
1.7929
61
A"
3088.5025
9.0250
62
A"
3106.9303
4.0900
63
A'
3149.9386
5.0537
64
A'
3150.8876
14.5135
65
A'
3154.6454
6.9685
66
A'
3188.4022
2.9187
67
A'
3243.6337
6.9710
68
A'
3259.5061
5.2057
69
A'
3611.6384
20.0955
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C.