WebMO Job Summary
152151: 3-bromo-4-hydroxy-5-methoxy-benzaldehyde arenium, 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
8
BrO
3
(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-3109.3241559 Hartree
ZPE
0.147503 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3109.164702 Hartree
Enthalpy
-3109.163758 Hartree
Free Energy
-3109.216363 Hartree
C
v
42.607 cal/mol-K
Entropy
110.717 cal/mol-K
Dipole Moment
6.8557 Debye
Server
batch (154595)
CPU time
23957.3 sec
Geometry Sequence Energies
Step
Energy
0
-3109.32298813
1
-3109.32395104
2
-3109.32404051
3
-3109.32270711
4
-3109.32409188
5
-3109.32413415
6
-3109.32415217
7
-3109.32415549
8
-3109.32415590
9
-3109.32415590
10
-3109.32415590
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.69271
0.02310631844
b
0.58925
0.01965526431
c
0.34915
0.01164639038
Partial Charges
Atom
Symbol
Charge
1
C
-0.147884
2
O
-0.555898
3
C
0.209983
4
C
-0.345022
5
C
0.438010
6
C
-0.103516
7
C
0.102010
8
C
0.102574
9
O
-0.269880
10
H
0.363316
11
Br
0.162935
12
H
0.211064
13
H
0.188044
14
C
0.178675
15
O
-0.327792
16
H
0.120326
17
H
0.153846
18
H
0.182133
19
H
0.169463
20
H
0.167614
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
48.3843
3.2675
2
A
67.3443
3.6710
3
A
90.1609
0.7135
4
A
111.9847
9.6585
5
A
152.9459
4.8171
6
A
159.2845
5.6000
7
A
197.7646
0.4853
8
A
230.5200
3.0026
9
A
249.7687
0.3818
10
A
301.4677
1.8634
11
A
336.6962
8.9859
12
A
376.4583
4.3695
13
A
394.5025
1.5977
14
A
491.1227
0.5809
15
A
508.2492
4.1878
16
A
541.5252
22.4346
17
A
602.5027
18.6334
18
A
637.5005
13.0947
19
A
690.9553
77.0361
20
A
768.3085
23.5436
21
A
776.5433
55.3543
22
A
799.1971
1.0940
23
A
891.2820
17.1385
24
A
917.5860
21.0393
25
A
959.1951
4.9263
26
A
1012.0046
58.0967
27
A
1022.8364
5.7678
28
A
1068.1790
45.0553
29
A
1079.1572
11.3003
30
A
1126.1274
93.7278
31
A
1167.8393
4.8478
32
A
1169.4229
129.0896
33
A
1211.4507
49.1436
34
A
1286.5500
168.6098
35
A
1317.7154
109.4240
36
A
1328.8628
3.1644
37
A
1380.3837
53.3455
38
A
1424.5089
19.2723
39
A
1462.8777
341.1737
40
A
1479.9338
67.8390
41
A
1494.9246
15.9259
42
A
1496.3446
15.3745
43
A
1500.3899
76.7822
44
A
1596.2268
151.9949
45
A
1640.8918
183.8757
46
A
1802.6213
173.7573
47
A
2930.5285
58.6925
48
A
3040.7065
11.7495
49
A
3104.7549
21.9010
50
A
3119.1359
7.3773
51
A
3174.3648
2.3695
52
A
3177.6818
3.7145
53
A
3201.5055
24.0999
54
A
3627.2357
300.2173
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN