WebMO Job Summary
152148: 2-bromo-4-hydroxy-5-methoxy-benzaldehyde, 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
7
BrO
3
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-3109.0203183 Hartree
ZPE
0.135936 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3108.872817 Hartree
Enthalpy
-3108.871873 Hartree
Free Energy
-3108.923103 Hartree
C
v
41.809 cal/mol-K
Entropy
107.824 cal/mol-K
Dipole Moment
6.3846 Debye
Server
batch (154592)
CPU time
13584.5 sec
Geometry Sequence Energies
Step
Energy
0
-3109.01976153
1
-3109.02025199
2
-3109.02031460
3
-3109.02031830
4
-3109.02031830
5
-3109.02031830
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.26087
0.04205809607
b
0.40406
0.01347799083
c
0.30660
0.01022707516
Partial Charges
Atom
Symbol
Charge
1
C
-0.135941
2
O
-0.574665
3
C
0.348339
4
C
-0.911462
5
C
0.527105
6
C
0.456277
7
C
-0.172020
8
C
0.109043
9
O
-0.448079
10
H
0.312952
11
H
0.134269
12
Br
-0.027405
13
C
0.139759
14
O
-0.361113
15
H
0.072139
16
H
0.097135
17
H
0.145809
18
H
0.143929
19
H
0.143929
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
50.6621
4.4346
2
A"
78.5181
0.2144
3
A"
121.9419
5.3011
4
A'
167.5976
3.2067
5
A'
176.1826
2.9079
6
A"
176.6188
3.4809
7
A"
222.7529
0.4480
8
A'
240.1462
0.6106
9
A'
279.8002
0.9232
10
A"
286.2886
0.4324
11
A'
360.8970
6.5294
12
A"
388.4673
2.2922
13
A'
423.4914
6.1310
14
A"
456.2951
59.5589
15
A"
471.0200
41.8942
16
A'
524.1231
14.3449
17
A'
605.3607
15.8031
18
A"
649.0925
0.5296
19
A'
680.7954
10.6247
20
A"
721.1984
0.1132
21
A'
794.1845
48.2670
22
A'
829.9702
39.7025
23
A"
868.2417
10.1905
24
A"
901.5038
24.7967
25
A'
978.6490
39.9720
26
A"
1014.4070
0.2363
27
A'
1063.9047
41.2197
28
A'
1171.4898
144.5553
29
A"
1172.9976
0.7261
30
A'
1203.9472
103.5189
31
A'
1225.2398
113.7293
32
A'
1242.4721
63.4627
33
A'
1279.6351
122.3587
34
A'
1305.2207
238.2637
35
A'
1386.7466
61.9473
36
A'
1415.4384
18.4582
37
A'
1459.3357
1.7751
38
A'
1479.1038
5.4619
39
A"
1493.2721
10.5651
40
A'
1504.6203
53.9430
41
A'
1535.0941
201.8194
42
A'
1600.7537
250.8676
43
A'
1639.2713
33.2001
44
A'
1768.3930
283.1169
45
A'
2857.8731
124.2991
46
A'
3017.9214
42.4374
47
A"
3080.2998
25.0649
48
A'
3141.7960
14.5289
49
A'
3184.5882
4.5643
50
A'
3208.1472
1.0770
51
A'
3763.3173
143.7148
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE