WebMO Job Summary
385035: C8H8O2 3-hydroxyacetophenone conformer 1, 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
-460.26054566 Hartree
ZPE
0.141112 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-460.110284 Hartree
Enthalpy
-460.109339 Hartree
Free Energy
-460.153918 Hartree
C
v
34.571 cal/mol-K
Entropy
93.824 cal/mol-K
Dipole Moment
4.4456 Debye
Server
class (386618)
CPU time
4326.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-460.226913120
1
-460.257139840
2
-460.260454013
3
-460.260541986
4
-460.260545660
5
-460.260545660
6
-460.260545660
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.63633
0.08793850311
b
0.93882
0.03131566439
c
0.69527
0.02319171085
Partial Charges
Atom
Symbol
Charge
1
C
-0.517912
2
C
0.407415
3
C
0.895273
4
C
0.135870
5
C
0.044586
6
C
0.035059
7
C
-0.347321
8
C
-0.855750
9
H
0.093599
10
H
0.087882
11
H
0.074240
12
O
-0.428432
13
H
0.269474
14
H
0.137145
15
O
-0.461275
16
H
0.151090
17
H
0.139528
18
H
0.139528
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
46.8973
3.4452
2
A"
147.3443
0.5503
3
A"
149.8870
0.0235
4
A'
191.3110
2.8485
5
A"
230.6461
0.0361
6
A"
296.4343
103.7871
7
A'
336.8467
1.8717
8
A'
409.1266
11.3041
9
A"
428.1655
0.2081
10
A'
488.5942
3.8688
11
A"
518.4359
6.5332
12
A'
549.9334
3.1782
13
A'
595.6606
22.7871
14
A"
638.7064
0.0505
15
A"
693.9904
24.5531
16
A'
716.8912
7.1857
17
A"
784.9367
37.1017
18
A"
886.8870
0.3498
19
A'
888.5943
61.3505
20
A"
927.6184
15.4522
21
A"
970.2704
0.0347
22
A'
985.0571
6.2897
23
A'
1016.0264
6.7507
24
A"
1046.8493
0.6792
25
A'
1083.4230
1.3246
26
A'
1116.7126
8.4679
27
A'
1187.8561
67.3465
28
A'
1194.4004
43.3378
29
A'
1238.0959
73.0439
30
A'
1297.8350
219.2713
31
A'
1332.4063
99.3532
32
A'
1354.3620
12.9609
33
A'
1387.0605
59.6606
34
A'
1470.5852
11.3247
35
A"
1479.5698
10.8380
36
A'
1498.2413
37.8700
37
A'
1519.1352
33.9657
38
A'
1622.1831
75.7178
39
A'
1647.5244
21.2003
40
A'
1741.5056
195.1533
41
A'
3033.8120
2.7646
42
A"
3089.1423
6.6750
43
A'
3140.0686
11.3756
44
A'
3150.4470
11.3553
45
A'
3177.6337
9.6990
46
A'
3202.3351
5.2488
47
A'
3204.9891
4.7766
48
A'
3826.6385
69.6035
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Everything starts as somebody's daydream. -- Larry Niven