WebMO Job Summary
33045: C8H9O2N aceetaminophen Cs, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Method
B3LYP
Stoichiometry
C
8
H
9
NO
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-515.664709689 Hartree
ZPE
0.158393 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-515.495907 Hartree
Enthalpy
-515.494963 Hartree
Free Energy
-515.543451 Hartree
C
v
38.847 cal/mol-K
Entropy
102.053 cal/mol-K
Dipole Moment
3.3806 Debye
Server
class (33329)
CPU time
4873.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-515.664570141
1
-515.664702920
2
-515.664709343
3
-515.664709689
4
-515.664709689
5
-515.664709689
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.63114
0.12112179286
b
0.54398
0.01814521965
c
0.47449
0.01582728275
Partial Charges
Atom
Symbol
Charge
1
C
-0.640436
2
C
0.711381
3
O
-0.590181
4
N
-0.370784
5
C
0.789013
6
C
-0.008502
7
C
-0.271268
8
C
0.085790
9
O
-0.491728
10
H
0.308955
11
C
0.062887
12
C
-0.770217
13
H
0.110719
14
H
0.112361
15
H
0.106924
16
H
0.149087
17
H
0.262459
18
H
0.152615
19
H
0.138309
20
H
0.152615
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
27.3256
16.0086
2
A"
59.2322
5.0739
3
A"
82.2761
0.9279
4
A'
151.7240
15.9080
5
A"
183.6572
0.0221
6
A'
312.6775
0.2585
7
A"
323.4329
158.9400
8
A'
329.5240
1.5792
9
A"
375.6630
0.9052
10
A"
421.2125
2.2274
11
A'
432.4567
14.0042
12
A'
509.2862
40.9318
13
A"
522.3555
53.7981
14
A"
553.9237
81.0396
15
A'
628.5753
2.2167
16
A"
633.8403
11.3156
17
A'
658.3680
0.1912
18
A"
714.6846
0.0022
19
A'
801.6492
43.5715
20
A"
814.9622
0.1750
21
A"
842.8696
113.1138
22
A'
864.9096
8.3164
23
A"
945.9012
0.9230
24
A"
963.3885
1.4098
25
A'
965.8921
1.3064
26
A'
1023.5613
19.6545
27
A'
1028.7403
14.5360
28
A"
1053.5180
11.5567
29
A'
1131.7890
39.8917
30
A'
1186.5739
290.7496
31
A'
1192.7201
26.0271
32
A'
1237.1107
2.3080
33
A'
1256.8646
416.3418
34
A'
1279.9116
1.7832
35
A'
1340.2467
156.0614
36
A'
1365.3628
39.7561
37
A'
1398.4131
39.3226
38
A'
1451.5285
62.7263
39
A"
1463.9939
12.2323
40
A'
1480.5648
18.2073
41
A'
1537.1535
763.4747
42
A'
1557.1033
278.3349
43
A'
1637.5346
37.6956
44
A'
1649.5255
29.5048
45
A'
1679.1279
459.8961
46
A'
3045.7209
9.7487
47
A"
3109.3896
7.3060
48
A'
3123.2253
23.2459
49
A'
3161.6337
26.5892
50
A'
3164.4508
4.8986
51
A'
3188.6841
9.2272
52
A'
3241.8731
4.6685
53
A'
3614.5208
56.5067
54
A'
3805.7579
140.3009
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch