WebMO Job Summary
115859: C8H7OBr 4'-bromoacetophenone, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
7
BrO
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-2956.0004528 Hartree
ZPE
0.128369 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2955.862864 Hartree
Enthalpy
-2955.861920 Hartree
Free Energy
-2955.907985 Hartree
C
v
33.707 cal/mol-K
Entropy
96.953 cal/mol-K
Dipole Moment
2.2613 Debye
Server
batch (118042)
CPU time
1232.2 sec
Geometry Sequence Energies
Step
Energy
0
-2955.72039957
1
-2955.89979819
2
-2955.99372766
3
-2955.99953876
4
-2956.00042691
5
-2956.00044850
6
-2956.00045280
7
-2956.00045280
8
-2956.00045280
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.66953
0.12240234543
b
0.36807
0.01227749365
c
0.33521
0.01118140204
Partial Charges
Atom
Symbol
Charge
1
C
-0.544776
2
C
0.410908
3
C
0.079498
4
C
-0.182540
5
C
-0.150384
6
C
0.088588
7
C
-0.147733
8
C
-0.159657
9
H
0.174825
10
H
0.161847
11
Br
-0.115770
12
H
0.159398
13
H
0.144925
14
O
-0.449211
15
H
0.185106
16
H
0.172488
17
H
0.172488
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
69.9686
2.0510
2
A"
78.7805
1.7858
3
A'
155.0907
3.2699
4
A"
165.6489
0.2500
5
A'
246.0950
1.7226
6
A"
248.6431
0.3534
7
A'
285.2082
2.2348
8
A'
421.3866
6.2561
9
A"
422.7039
0.0113
10
A"
474.6083
3.0569
11
A'
498.5155
12.1211
12
A"
601.9998
10.8814
13
A'
613.1427
10.2754
14
A'
642.6829
1.1755
15
A"
739.2006
0.7711
16
A'
759.1410
25.0747
17
A"
843.3965
23.5969
18
A"
864.9038
17.0199
19
A'
968.1791
51.6742
20
A"
975.6053
0.0417
21
A"
1004.8099
0.3060
22
A'
1027.0310
37.0297
23
A"
1058.5833
1.4764
24
A'
1089.2414
22.1814
25
A'
1100.8216
14.7682
26
A'
1140.5313
6.7294
27
A'
1211.6685
19.3076
28
A'
1289.6726
207.4698
29
A'
1336.3218
1.8352
30
A'
1348.1061
6.8660
31
A'
1412.8565
30.2645
32
A'
1442.3404
41.8080
33
A'
1499.1656
10.5860
34
A"
1508.7170
9.9815
35
A'
1531.5938
9.1239
36
A'
1619.4581
16.0386
37
A'
1642.9327
110.0283
38
A'
1779.9014
169.7739
39
A'
3053.6909
2.6785
40
A"
3112.9119
9.2641
41
A'
3171.1770
11.2667
42
A'
3209.4185
5.4578
43
A'
3220.3458
0.1435
44
A'
3228.5843
4.3028
45
A'
3232.8652
2.0187
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI