WebMO Job Summary
385037: C8H8O2 3-hydroxyacetophenone conformer 3, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
8
H
8
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-460.260740948 Hartree
ZPE
0.141140 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-460.110462 Hartree
Enthalpy
-460.109518 Hartree
Free Energy
-460.154062 Hartree
C
v
34.561 cal/mol-K
Entropy
93.752 cal/mol-K
Dipole Moment
3.6490 Debye
Server
class (386620)
CPU time
4213.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-460.259213509
1
-460.260575315
2
-460.260727328
3
-460.260740000
4
-460.260740948
5
-460.260740948
6
-460.260740948
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.54715
0.08496377851
b
0.95315
0.03179366173
c
0.69659
0.02323574131
Partial Charges
Atom
Symbol
Charge
1
C
-0.495493
2
C
0.353346
3
C
0.995890
4
C
-0.685257
5
C
-0.084793
6
C
0.036187
7
C
-0.292300
8
C
-0.032547
9
H
0.124988
10
H
0.090500
11
H
0.074638
12
O
-0.437092
13
H
0.270590
14
H
0.106682
15
O
-0.459615
16
H
0.150948
17
H
0.141663
18
H
0.141663
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
47.6644
5.4883
2
A"
145.6319
0.5981
3
A"
154.6743
0.3060
4
A'
188.8402
6.1438
5
A"
232.9110
0.1645
6
A"
298.2213
104.1755
7
A'
363.7694
0.6594
8
A'
384.0257
3.8540
9
A"
433.0682
0.1927
10
A'
484.8413
4.1278
11
A"
507.5934
6.0210
12
A'
538.1295
3.2580
13
A'
610.3199
25.1723
14
A"
636.1802
0.0691
15
A"
693.7950
21.7956
16
A'
715.5732
4.5010
17
A"
797.7635
38.1854
18
A"
892.5219
15.2525
19
A"
905.2879
0.6212
20
A'
917.2249
39.0013
21
A'
959.1311
32.1110
22
A"
987.2260
0.4699
23
A'
1016.2529
3.9914
24
A"
1046.9870
0.7114
25
A'
1092.0999
3.3566
26
A'
1106.7580
11.3819
27
A'
1183.5312
33.1617
28
A'
1196.5465
127.3255
29
A'
1232.0245
71.1586
30
A'
1302.8002
243.6730
31
A'
1336.3189
30.8784
32
A'
1351.5045
4.2035
33
A'
1388.7101
47.9250
34
A'
1470.9204
13.5126
35
A"
1479.8046
10.7861
36
A'
1496.2934
6.2773
37
A'
1518.7545
26.7540
38
A'
1623.2572
122.0792
39
A'
1648.0897
6.5322
40
A'
1741.0950
195.4952
41
A'
3033.5742
2.5345
42
A"
3088.6294
6.3603
43
A'
3140.4765
11.1329
44
A'
3150.3265
11.6797
45
A'
3177.6568
9.8752
46
A'
3201.4499
1.3895
47
A'
3207.1120
3.4988
48
A'
3827.8588
70.6403
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY