WebMO Job Summary
556296: C8H9O2N phenacetin isomer 1, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
9
NO
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-515.479374983 Hartree
ZPE
0.159355 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-515.310434 Hartree
Enthalpy
-515.309489 Hartree
Free Energy
-515.355454 Hartree
C
v
36.864 cal/mol-K
Entropy
96.741 cal/mol-K
Dipole Moment
4.7399 Debye
Server
batch (569359)
CPU time
2054.8 sec
Geometry Sequence Energies
Step
Energy
0
-515.418107738
1
-515.459749677
2
-515.455792703
3
-515.479032655
4
-515.479262027
5
-515.479369948
6
-515.479374983
7
-515.479374983
8
-515.479374983
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.58889
0.11971248456
b
0.54326
0.01812120304
c
0.47323
0.01578525368
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-70.2090
0.0706
2
A"
48.1637
1.5890
3
A"
73.9934
3.6483
4
A'
155.1259
3.7586
5
A"
179.3502
0.0026
6
A'
315.7085
4.5156
7
A'
317.3739
2.2646
8
A"
332.2147
119.6048
9
A"
378.3977
0.6350
10
A"
422.0054
1.2720
11
A'
428.4750
9.7166
12
A'
507.4824
22.5575
13
A"
521.8554
77.9185
14
A"
530.4538
2.5094
15
A"
612.0417
6.5888
16
A'
635.2041
0.7744
17
A'
661.1974
2.2993
18
A"
712.1604
0.1834
19
A'
798.8324
16.6540
20
A"
801.1786
25.6003
21
A"
856.0568
34.4215
22
A'
866.7813
5.9697
23
A"
901.6359
0.7769
24
A'
967.5317
9.9559
25
A"
978.6122
1.0666
26
A'
1013.8484
29.6779
27
A'
1033.6069
3.6733
28
A"
1058.3514
4.4783
29
A'
1141.4294
12.1380
30
A'
1206.8770
17.7492
31
A'
1209.0339
185.3105
32
A'
1254.0167
16.8642
33
A'
1279.1459
143.3895
34
A'
1310.1084
47.9741
35
A'
1348.4569
40.9428
36
A'
1383.5506
84.0707
37
A'
1414.1259
20.3029
38
A'
1472.7795
198.6180
39
A'
1502.2497
8.9996
40
A"
1513.7666
8.5702
41
A'
1561.2626
102.2808
42
A'
1582.3424
342.1701
43
A'
1655.9123
49.0273
44
A'
1683.5018
1.3656
45
A'
1793.3563
218.4061
46
A'
3052.7916
7.3521
47
A"
3111.6945
13.5944
48
A'
3162.2031
22.4385
49
A'
3179.3906
17.7782
50
A'
3179.7857
7.3260
51
A'
3213.8712
6.3638
52
A'
3273.5525
4.1951
53
A'
3603.4818
13.4949
54
A'
3752.2535
46.2343
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT.