WebMO Job Summary
122939: C8H8O acetophenone, 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 Geom=Connectivity
Method
B3LYP
Stoichiometry
C
8
H
8
O
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-385.011751256 Hartree
ZPE
0.137210 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-384.866660 Hartree
Enthalpy
-384.865716 Hartree
Free Energy
-384.907463 Hartree
C
v
29.715 cal/mol-K
Entropy
87.865 cal/mol-K
Dipole Moment
3.2038 Debye
Server
class (123723)
CPU time
2647.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-384.999806252
1
-385.011491997
2
-385.011738297
3
-385.011750569
4
-385.011751256
5
-385.011751256
6
-385.011751256
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.70823
0.12369323847
b
1.21582
0.04055538982
c
0.92084
0.03071591614
Partial Charges
Atom
Symbol
Charge
1
C
-0.512181
2
C
0.342427
3
C
0.910400
4
C
0.080281
5
C
-0.186908
6
C
-0.062802
7
C
-0.277571
8
C
-0.752718
9
H
0.095620
10
H
0.087856
11
H
0.090329
12
H
0.090403
13
H
0.127730
14
O
-0.462215
15
H
0.151196
16
H
0.139075
17
H
0.139075
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
54.2138
3.8274
2
A"
149.9540
0.0336
3
A"
152.4692
0.0021
4
A'
217.9731
5.3000
5
A'
365.0631
0.6886
6
A"
411.8849
0.0041
7
A"
428.9484
0.3402
8
A'
465.2012
0.7925
9
A'
596.5662
24.9713
10
A"
602.0380
12.4836
11
A'
634.1178
0.9569
12
A"
702.6841
39.1712
13
A'
741.8874
0.5484
14
A"
773.4054
35.3695
15
A"
860.3668
0.2255
16
A"
945.0779
2.2178
17
A'
956.6655
36.3613
18
A"
990.7940
0.2729
19
A"
1008.6108
0.2675
20
A'
1020.2293
0.8044
21
A'
1045.5770
6.2008
22
A"
1048.1819
0.6979
23
A'
1092.6752
1.4549
24
A'
1106.0394
5.6648
25
A'
1185.0139
0.7915
26
A'
1201.8635
16.4100
27
A'
1273.1767
177.5335
28
A'
1332.2283
7.8289
29
A'
1354.4905
1.9822
30
A'
1388.0956
46.5570
31
A'
1470.4296
12.0651
32
A"
1480.0004
10.7977
33
A'
1483.2616
16.3117
34
A'
1525.9571
0.4977
35
A'
1617.8624
9.6623
36
A'
1636.5497
23.2271
37
A'
1739.1608
203.9046
38
A'
3032.9221
2.8179
39
A"
3087.8676
6.9038
40
A'
3139.7765
11.0829
41
A'
3162.8212
0.0743
42
A'
3173.0280
8.0250
43
A'
3182.7834
15.8072
44
A'
3192.6133
9.0012
45
A'
3197.7561
5.4578
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE