WebMO Job Summary
152152: 2-bromo-4-hydroxy-3-methoxy-benzaldehyde arenium, 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
8
BrO
3
(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-3109.3262324 Hartree
ZPE
0.147448 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3109.166760 Hartree
Enthalpy
-3109.165816 Hartree
Free Energy
-3109.217807 Hartree
C
v
43.211 cal/mol-K
Entropy
109.424 cal/mol-K
Dipole Moment
4.8679 Debye
Server
batch (154596)
CPU time
26587.6 sec
Geometry Sequence Energies
Step
Energy
0
-3109.32498498
1
-3109.32598980
2
-3109.32595046
3
-3109.32612989
4
-3109.32567654
5
-3109.32619201
6
-3109.32622702
7
-3109.32623025
8
-3109.32623162
9
-3109.32623224
10
-3109.32623240
11
-3109.32623240
12
-3109.32623240
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.83447
0.02783492305
b
0.63086
0.02104322451
c
0.47088
0.01570686611
Partial Charges
Atom
Symbol
Charge
1
C
-0.157108
2
O
-0.404458
3
C
0.652572
4
C
-0.280252
5
C
0.644570
6
C
-0.549256
7
C
0.225090
8
C
-0.176016
9
O
-0.388818
10
H
0.320522
11
H
0.167161
12
H
0.148451
13
C
0.105347
14
O
-0.330350
15
H
0.134440
16
Br
0.106117
17
H
0.201534
18
H
0.193696
19
H
0.201222
20
H
0.185535
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
61.8264
1.2144
2
A
79.0161
4.8928
3
A
115.8012
2.0163
4
A
129.4134
1.0377
5
A
138.0652
3.5893
6
A
162.2430
12.2157
7
A
192.4604
5.2735
8
A
208.5326
0.9593
9
A
241.3805
4.1430
10
A
328.0253
5.2912
11
A
361.6511
44.0166
12
A
381.7846
25.2701
13
A
400.2119
37.8669
14
A
411.9323
10.2335
15
A
477.5108
2.1325
16
A
514.3456
42.5107
17
A
540.5504
4.2500
18
A
627.2904
26.3268
19
A
638.7520
12.3047
20
A
713.3924
12.8760
21
A
748.0972
4.7395
22
A
809.4173
4.1512
23
A
884.3795
25.2296
24
A
905.8736
43.0538
25
A
968.2817
38.2563
26
A
988.8214
1.4075
27
A
1022.8255
3.0233
28
A
1091.7772
14.3138
29
A
1099.0390
3.4567
30
A
1153.5261
6.6546
31
A
1161.0301
221.6624
32
A
1189.6595
30.8507
33
A
1202.6632
37.0334
34
A
1250.7240
220.8252
35
A
1299.0660
58.8819
36
A
1345.5050
156.7465
37
A
1382.1971
83.6758
38
A
1406.9803
68.5427
39
A
1432.3865
65.1188
40
A
1470.5441
209.2278
41
A
1482.7967
70.4451
42
A
1492.2900
18.6265
43
A
1522.5101
225.4456
44
A
1589.8770
132.6708
45
A
1659.8694
28.0125
46
A
1755.5514
147.3572
47
A
2970.0209
44.6661
48
A
3070.4119
1.1911
49
A
3124.5470
14.8122
50
A
3165.8372
0.2028
51
A
3183.9512
0.4309
52
A
3193.2729
9.6962
53
A
3195.6933
0.5232
54
A
3778.4784
165.1774
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING