WebMO Job Summary
556294: C10H13O2N ethyl phenacetin ether isomer 1, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
10
H
13
NO
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-594.105457847 Hartree
ZPE
0.216581 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-593.876515 Hartree
Enthalpy
-593.875571 Hartree
Free Energy
-593.928506 Hartree
C
v
46.246 cal/mol-K
Entropy
111.412 cal/mol-K
Dipole Moment
4.4374 Debye
Server
batch (569357)
CPU time
3348.2 sec
Geometry Sequence Energies
Step
Energy
0
-594.049148106
1
-594.087617838
2
-594.080918543
3
-594.104877633
4
-594.105404213
5
-594.105447560
6
-594.105454707
7
-594.105457847
8
-594.105457847
9
-594.105457847
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.31667
0.11063220276
b
0.29629
0.00988317058
c
0.27340
0.00911964236
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-69.6684
0.0685
2
A"
34.8013
0.0016
3
A"
56.3717
6.4404
4
A"
82.7335
0.1583
5
A'
111.0098
1.6804
6
A"
113.9360
1.6190
7
A'
183.4784
6.5210
8
A"
185.9808
0.8941
9
A"
260.3697
0.7347
10
A'
272.2896
0.0270
11
A'
328.2789
0.4779
12
A"
382.1750
1.3140
13
A'
394.1419
1.2823
14
A"
423.7276
0.1321
15
A'
449.5380
2.1150
16
A"
524.6300
74.3838
17
A"
534.9226
0.3750
18
A'
548.1373
22.9100
19
A"
612.8356
7.2222
20
A'
641.0015
1.1558
21
A'
670.5670
0.5336
22
A"
716.9820
0.2903
23
A'
787.8615
10.6697
24
A"
806.6122
22.0427
25
A"
846.1279
0.5358
26
A"
858.5943
39.6336
27
A'
860.8647
1.7961
28
A"
912.2461
0.0994
29
A'
945.9829
19.2399
30
A'
968.2089
5.8901
31
A"
980.5182
0.8561
32
A'
1013.5057
29.6398
33
A'
1034.3845
5.6515
34
A"
1058.1615
4.4281
35
A'
1079.8493
72.6658
36
A'
1147.9415
15.6486
37
A'
1156.7930
32.2355
38
A"
1196.4231
4.1415
39
A'
1212.5545
16.2213
40
A'
1254.0438
53.3169
41
A'
1269.1208
400.5683
42
A'
1311.0992
75.4989
43
A"
1314.6897
0.2960
44
A'
1345.1155
5.1891
45
A'
1353.5371
142.3749
46
A'
1413.9260
16.9336
47
A'
1421.7022
34.2552
48
A'
1451.3185
46.1891
49
A'
1461.5061
64.8429
50
A'
1501.5560
18.8347
51
A"
1513.7956
8.4839
52
A"
1514.9016
5.0570
53
A'
1530.8744
9.0994
54
A'
1549.4270
153.3069
55
A'
1566.4275
44.8505
56
A'
1572.5367
371.7525
57
A'
1645.1921
79.3383
58
A'
1680.3276
2.0394
59
A'
1792.4760
225.3790
60
A'
3007.7171
36.4905
61
A"
3043.2571
42.6809
62
A'
3052.5954
7.6267
63
A'
3062.4905
21.4869
64
A"
3111.4191
13.6949
65
A'
3133.7507
25.0694
66
A"
3140.5689
27.8073
67
A'
3165.0984
23.4399
68
A'
3179.5393
5.9922
69
A'
3211.0927
6.3685
70
A'
3227.0000
12.8176
71
A'
3273.0929
4.0390
72
A'
3602.3081
13.1555
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher