WebMO Job Summary
286358: C9H9O3Br R,R unobserved, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
9
H
9
BrO
3
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-3145.7566246 Hartree
ZPE
0.167258 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3145.577061 Hartree
Enthalpy
-3145.576117 Hartree
Free Energy
-3145.630456 Hartree
C
v
44.965 cal/mol-K
Entropy
114.366 cal/mol-K
Dipole Moment
0.4326 Debye
Server
batch (294128)
CPU time
4522.8 sec
Geometry Sequence Energies
Step
Energy
0
-3145.74789884
1
-3145.74978857
2
-3145.75116225
3
-3145.75424450
4
-3145.75625559
5
-3145.75652965
6
-3145.75659587
7
-3145.75661279
8
-3145.75662078
9
-3145.75662384
10
-3145.75662444
11
-3145.75662460
12
-3145.75662460
13
-3145.75662460
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.92655
0.03090638124
b
0.40750
0.01359273688
c
0.32501
0.01084116666
Partial Charges
Atom
Symbol
Charge
1
C
-0.252723
2
C
0.092641
3
C
0.571803
4
O
-0.543710
5
H
0.417036
6
O
-0.476802
7
H
0.178728
8
O
-0.607932
9
H
0.406755
10
C
0.203578
11
C
-0.165144
12
C
-0.131402
13
C
-0.123945
14
C
-0.128060
15
C
-0.172015
16
H
0.130912
17
H
0.135333
18
H
0.134834
19
H
0.136167
20
H
0.145666
21
H
0.189649
22
Br
-0.141369
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
35.8137
0.1781
2
A
43.4144
0.8114
3
A
61.5496
2.3708
4
A
74.5935
0.9277
5
A
119.2821
0.9502
6
A
166.1825
0.6997
7
A
206.3721
2.1470
8
A
250.1284
1.3252
9
A
279.3295
5.6583
10
A
289.6918
2.4658
11
A
355.8702
4.6826
12
A
415.6891
1.4487
13
A
470.3115
106.3655
14
A
483.1942
26.1490
15
A
527.0562
24.3012
16
A
567.8168
25.2350
17
A
629.4742
37.2703
18
A
634.2201
63.8161
19
A
664.9971
38.0028
20
A
705.2326
26.0474
21
A
714.5794
49.6569
22
A
762.7035
52.2422
23
A
782.5774
8.4599
24
A
848.5882
4.3237
25
A
855.9195
1.0134
26
A
913.2153
29.4538
27
A
937.6133
23.7253
28
A
966.4881
0.0401
29
A
996.1348
0.0864
30
A
1018.1128
1.4799
31
A
1046.3685
3.5149
32
A
1061.1000
3.3600
33
A
1090.2173
93.2280
34
A
1115.4520
6.3092
35
A
1176.7919
82.0369
36
A
1194.3936
0.3354
37
A
1201.1760
108.4565
38
A
1216.4122
1.2108
39
A
1221.3288
1.9290
40
A
1270.4270
17.9408
41
A
1284.0687
66.9355
42
A
1352.0659
17.6966
43
A
1367.4048
2.2103
44
A
1387.4353
35.3777
45
A
1401.7910
60.7297
46
A
1472.5733
33.7106
47
A
1502.2684
9.0620
48
A
1545.1868
5.2167
49
A
1644.7561
1.3429
50
A
1663.0060
0.0471
51
A
1829.9647
238.4611
52
A
3125.9182
0.3878
53
A
3140.4063
8.2469
54
A
3182.6800
3.9825
55
A
3188.6502
0.2741
56
A
3196.9446
15.4850
57
A
3205.0564
28.7599
58
A
3213.6624
17.2273
59
A
3668.1094
67.8604
60
A
3675.8566
43.5346
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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