WebMO Job Summary
124472: C8H7OCl 4'-chloroacetophenone, 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
Stoichiometry
C
8
H
7
ClO
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-844.636721921 Hartree
ZPE
0.127671 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-844.499969 Hartree
Enthalpy
-844.499025 Hartree
Free Energy
-844.544172 Hartree
C
v
33.504 cal/mol-K
Entropy
95.021 cal/mol-K
Dipole Moment
2.4469 Debye
Server
batch (126911)
CPU time
7108.9 sec
Geometry Sequence Energies
Step
Energy
0
-844.636447180
1
-844.636718614
2
-844.636721922
3
-844.636721921
4
-844.636721921
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.69976
0.12341070969
b
0.55241
0.01842641418
c
0.48208
0.01608045790
Partial Charges
Atom
Symbol
Charge
1
C
-0.516435
2
C
0.382377
3
C
0.783408
4
C
-0.850634
5
C
-0.810868
6
C
1.310616
7
C
-0.770301
8
C
0.050775
9
H
0.133845
10
H
0.121713
11
Cl
-0.028714
12
H
0.119084
13
H
0.101543
14
O
-0.459715
15
H
0.153270
16
H
0.140019
17
H
0.140019
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
58.0484
3.5380
2
A"
86.0763
1.1029
3
A"
141.5852
0.0229
4
A'
171.9913
4.3849
5
A"
256.3383
0.0679
6
A'
299.4353
3.1402
7
A'
316.3045
0.5407
8
A"
418.7760
0.0037
9
A'
444.9047
4.9064
10
A"
480.4629
6.1285
11
A'
524.3354
24.5682
12
A"
600.1711
14.5669
13
A'
626.7233
5.0731
14
A'
644.6784
1.2547
15
A"
747.0268
0.5823
16
A'
772.0629
23.4131
17
A"
834.4770
15.3380
18
A"
855.8143
33.5072
19
A'
958.7253
50.7826
20
A"
970.2093
0.0317
21
A"
999.0851
0.2891
22
A'
1033.1100
27.6233
23
A"
1048.6726
0.8024
24
A'
1086.9456
9.4473
25
A'
1102.5853
68.8042
26
A'
1132.3506
6.2120
27
A'
1200.2740
19.4294
28
A'
1274.5586
194.6908
29
A'
1317.7017
6.1556
30
A'
1331.0833
7.2827
31
A'
1388.2813
38.7566
32
A'
1431.3812
31.2730
33
A'
1469.5558
13.0642
34
A"
1479.7604
11.0094
35
A'
1521.3859
13.5065
36
A'
1602.1596
19.0548
37
A'
1625.0490
117.1495
38
A'
1738.6689
210.1610
39
A'
3032.8342
2.7991
40
A"
3087.2460
6.4797
41
A'
3141.9819
10.6037
42
A'
3188.5080
2.6043
43
A'
3191.9616
0.3195
44
A'
3203.1509
3.1107
45
A'
3204.6303
1.4671
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953