WebMO Job Summary
33046: C8H9O2N isoacetaminophen 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
-515.657340243 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
103.098 cal/mol-K
Dipole Moment
1.6205 Debye
Server
class (33330)
CPU time
3507.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-515.657339789
1
-515.657340243
2
-515.657340243
3
-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
-0.486392
2
C
0.543466
3
O
-0.377020
4
C
-0.079942
5
C
0.024381
6
C
-0.201235
7
C
0.358534
8
N
-0.550029
9
H
0.253054
10
H
0.253054
11
C
-0.201235
12
C
0.024381
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"
31.0626
4.2696
2
A"
49.6490
1.3145
3
A'
77.0491
8.5617
4
A"
87.7103
4.9891
5
A'
187.5655
0.3523
6
A"
314.3370
36.3729
7
A'
315.6831
3.7905
8
A"
341.8557
1.1435
9
A'
370.0679
24.1703
10
A"
428.7239
0.3887
11
A"
444.1167
1.7637
12
A'
499.4476
75.4333
13
A'
521.9057
52.8564
14
A"
606.1548
8.8022
15
A'
612.2223
453.8212
16
A'
644.5839
57.5020
17
A"
658.0151
1.5717
18
A'
727.6559
15.9305
19
A'
781.3585
11.8864
20
A"
817.3014
0.0807
21
A'
843.5894
45.7762
22
A'
858.5992
44.1527
23
A'
916.7454
76.2597
24
A'
959.1618
17.7652
25
A"
960.4417
0.0404
26
A'
1021.8316
91.0335
27
A'
1027.9880
23.4111
28
A"
1066.3666
13.6108
29
A"
1089.9783
6.6950
30
A"
1145.4398
19.9511
31
A'
1182.7816
40.5583
32
A'
1200.0458
719.9019
33
A'
1229.9587
198.7892
34
A'
1291.4971
80.9415
35
A"
1323.3289
2.0393
36
A"
1352.8985
3.0608
37
A'
1397.1853
61.4316
38
A'
1458.8387
32.0200
39
A"
1464.9704
11.1276
40
A"
1468.9640
2.1442
41
A'
1538.4513
269.3494
42
A"
1625.2886
0.1685
43
A'
1641.9596
28.1592
44
A'
1655.3706
129.0184
45
A'
1758.4651
466.6186
46
A'
3052.5153
1.1243
47
A"
3111.1202
3.6332
48
A'
3156.0681
10.1285
49
A'
3167.5805
26.9991
50
A"
3167.8128
7.9207
51
A"
3187.9900
12.7227
52
A'
3189.3024
1.3762
53
A'
3547.0089
41.0822
54
A"
3637.0856
36.1444
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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