WebMO Job Summary
567371: 6. Acetaminophen (C8H9O2N), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
9
NO
2
Symmetry
C1
Basis
CC-pVTZ
RM062X Energy
-515.468279577 Hartree
ZPE
0.160515 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-515.297447 Hartree
Enthalpy
-515.296503 Hartree
Free Energy
-515.344378 Hartree
C
v
38.530 cal/mol-K
Entropy
100.761 cal/mol-K
Dipole Moment
4.7712 Debye
Server
chem344 (2213792)
CPU time
50038 sec
Geometry Sequence Energies
Step
Energy
0
-515.461383612
1
-515.467673065
2
-515.467841288
3
-515.468026603
4
-515.468181883
5
-515.468204136
6
-515.468219254
7
-515.468252458
8
-515.468270605
9
-515.468277979
10
-515.468278956
11
-515.468279416
12
-515.468279577
13
-515.468279577
14
-515.468279577
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.64350
0.12153407809
b
0.54999
0.01834569167
c
0.47932
0.01598839421
Partial Charges
Atom
Symbol
Charge
1
C
-0.370697
2
C
0.290403
3
N
-0.275631
4
C
0.173480
5
C
-0.162380
6
C
-0.195132
7
C
0.218558
8
C
-0.146189
9
C
-0.126681
10
H
0.162225
11
H
0.122319
12
O
-0.346432
13
H
0.253862
14
H
0.087702
15
H
0.088386
16
H
0.209452
17
O
-0.368353
18
H
0.111139
19
H
0.141696
20
H
0.132274
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
37.0455
1.6441
2
A
64.8757
3.1358
3
A
103.5291
1.0734
4
A
161.3966
3.6278
5
A
180.1255
0.2150
6
A
285.1175
103.7365
7
A
318.0082
6.1301
8
A
323.7510
0.9470
9
A
386.1821
1.1121
10
A
426.5225
1.1835
11
A
431.8059
8.9628
12
A
514.7295
24.4434
13
A
526.6619
20.5038
14
A
531.7205
55.1018
15
A
619.1685
3.2761
16
A
642.3928
0.8278
17
A
666.8253
2.9692
18
A
737.7091
0.0637
19
A
809.8852
21.0039
20
A
824.9873
22.2310
21
A
875.8280
49.1870
22
A
879.4658
5.5930
23
A
945.0333
0.1811
24
A
984.4161
7.8345
25
A
1006.8728
0.6368
26
A
1016.9800
25.0751
27
A
1038.6875
4.8177
28
A
1062.6470
4.5624
29
A
1142.6182
12.8875
30
A
1190.5465
145.8695
31
A
1203.5167
33.4682
32
A
1265.1494
6.8348
33
A
1276.1655
108.4907
34
A
1316.4984
129.7421
35
A
1346.6283
26.5781
36
A
1363.5164
61.0427
37
A
1398.5567
31.9034
38
A
1471.8493
165.3074
39
A
1484.3746
46.4674
40
A
1493.6564
10.1964
41
A
1565.3549
38.3030
42
A
1580.6812
553.4499
43
A
1678.4730
26.4048
44
A
1708.2733
2.2313
45
A
1815.1240
259.1906
46
A
3068.0512
3.1463
47
A
3135.9572
4.9213
48
A
3169.3283
14.3823
49
A
3185.3042
5.8852
50
A
3189.0264
2.1824
51
A
3203.2226
1.9224
52
A
3256.6609
10.0188
53
A
3654.0519
27.6474
54
A
3893.1924
86.1742
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS