WebMO Job Summary
62215: C8H9O2N isoacetaminophen Cs, 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 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
-515.657340243 Hartree
ZPE
0.157679 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-515.489137 Hartree
Enthalpy
-515.488193 Hartree
Free Energy
-515.537178 Hartree
C
v
38.932 cal/mol-K
Entropy
103.097 cal/mol-K
Dipole Moment
1.6205 Debye
Server
class (63006)
CPU time
2604.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-515.657340243
1
-515.657340243
2
-515.657340243
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.52679
0.11764105153
b
0.55878
0.01863889451
c
0.53574
0.01787036284
Partial Charges
Atom
Symbol
Charge
1
C
-0.486393
2
C
0.543466
3
O
-0.377020
4
C
-0.079940
5
C
0.024378
6
C
-0.201233
7
C
0.358533
8
N
-0.550028
9
H
0.253054
10
H
0.253054
11
C
-0.201233
12
C
0.024378
13
H
0.113896
14
H
0.106179
15
H
0.106179
16
H
0.113896
17
O
-0.474966
18
H
0.160935
19
H
0.151932
20
H
0.160935
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
31.0658
4.2678
2
A"
49.6624
1.3174
3
A'
77.0489
8.5617
4
A"
87.7139
4.9879
5
A'
187.5652
0.3523
6
A"
314.3362
36.3729
7
A'
315.6831
3.7906
8
A"
341.8556
1.1435
9
A'
370.0677
24.1706
10
A"
428.7236
0.3887
11
A"
444.1167
1.7637
12
A'
499.4475
75.4343
13
A'
521.9052
52.8552
14
A"
606.1556
8.8022
15
A'
612.2219
453.8224
16
A'
644.5839
57.5008
17
A"
658.0154
1.5717
18
A'
727.6559
15.9304
19
A'
781.3586
11.8864
20
A"
817.3019
0.0807
21
A'
843.5896
45.7750
22
A'
858.5997
44.1536
23
A'
916.7459
76.2610
24
A'
959.1620
17.7643
25
A"
960.4418
0.0404
26
A'
1021.8318
91.0330
27
A'
1027.9886
23.4115
28
A"
1066.3670
13.6108
29
A"
1089.9781
6.6950
30
A"
1145.4401
19.9511
31
A'
1182.7815
40.5632
32
A'
1200.0458
719.8936
33
A'
1229.9587
198.7909
34
A'
1291.4978
80.9425
35
A"
1323.3301
2.0392
36
A"
1352.8988
3.0609
37
A'
1397.1859
61.4320
38
A'
1458.8388
32.0200
39
A"
1464.9703
11.1281
40
A"
1468.9647
2.1437
41
A'
1538.4519
269.3494
42
A"
1625.2895
0.1685
43
A'
1641.9604
28.1569
44
A'
1655.3708
129.0206
45
A'
1758.4664
466.6190
46
A'
3052.5123
1.1242
47
A"
3111.1158
3.6332
48
A'
3156.0699
10.1285
49
A'
3167.5783
26.9982
50
A"
3167.8104
7.9225
51
A"
3187.9914
12.7212
52
A'
3189.3035
1.3771
53
A'
3547.0091
41.0821
54
A"
3637.0859
36.1444
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball