WebMO Job Summary
153782: 2-bromo-4-hydroxy-3-methoxy-benzaldehyde, 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 Geom=Connectivity
Stoichiometry
C
8
H
7
BrO
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-3109.01871881 Hartree
ZPE
0.135955 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3108.871169 Hartree
Enthalpy
-3108.870225 Hartree
Free Energy
-3108.921318 Hartree
C
v
41.656 cal/mol-K
Entropy
107.534 cal/mol-K
Dipole Moment
4.4051 Debye
Server
batch (156231)
CPU time
31117.4 sec
Geometry Sequence Energies
Step
Energy
0
-3109.01065231
1
-3109.01203231
2
-3109.01307259
3
-3109.01198279
4
-3109.01384382
5
-3109.01511041
6
-3109.01634512
7
-3109.01785055
8
-3109.01827387
9
-3109.01839701
10
-3109.01859462
11
-3109.01870652
12
-3109.01871742
13
-3109.01871883
14
-3109.01871881
15
-3109.01871881
16
-3109.01871881
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.77787
0.02594695027
b
0.67721
0.02258929409
c
0.37406
0.01247729854
Partial Charges
Atom
Symbol
Charge
1
C
-0.172565
2
O
-0.500000
3
C
-0.196674
4
C
0.294438
5
C
0.311528
6
C
-0.263577
7
C
-0.099572
8
C
0.355271
9
O
-0.444778
10
H
0.304497
11
H
0.105460
12
H
0.130717
13
C
0.118393
14
O
-0.413382
15
H
0.111193
16
Br
-0.060258
17
H
0.137274
18
H
0.135281
19
H
0.146755
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
66.7207
0.6714
2
A
108.4796
2.2280
3
A
113.1419
7.0229
4
A
138.9764
0.4335
5
A
146.5022
2.0323
6
A
169.8265
0.8172
7
A
187.8555
4.2091
8
A
204.1938
3.4705
9
A
300.1596
1.2787
10
A
308.8047
3.3940
11
A
337.5568
23.7879
12
A
370.1937
3.9403
13
A
409.2906
5.4321
14
A
481.5595
11.9599
15
A
562.7087
18.8239
16
A
580.5723
53.5433
17
A
597.3499
28.1496
18
A
621.6737
11.1590
19
A
679.2271
11.9336
20
A
773.2178
8.9336
21
A
787.7922
20.9503
22
A
848.1715
31.6687
23
A
861.3799
22.3370
24
A
935.1507
42.2951
25
A
982.2366
0.0618
26
A
1026.7720
2.9847
27
A
1031.0311
92.5210
28
A
1136.8495
11.1526
29
A
1169.5779
1.2823
30
A
1179.1379
33.2254
31
A
1210.8730
1.2013
32
A
1235.8651
277.3397
33
A
1264.7619
157.1703
34
A
1316.4715
133.9463
35
A
1373.3026
27.6802
36
A
1408.8411
49.8562
37
A
1447.5500
9.1482
38
A
1475.0145
13.1582
39
A
1489.0854
10.2138
40
A
1504.3026
53.6408
41
A
1505.9596
38.1037
42
A
1606.4150
211.8256
43
A
1622.7979
79.8594
44
A
1744.6751
301.5577
45
A
2971.5896
42.1790
46
A
3026.4656
42.6988
47
A
3102.0378
14.8208
48
A
3139.1490
13.9526
49
A
3188.6955
0.3717
50
A
3201.3793
2.7281
51
A
3726.1334
114.9986
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
"TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE