WebMO Job Summary
286355: C9H9O3Br R,R observed, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
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
-3145.75681828 Hartree
ZPE
0.167653 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3145.577142 Hartree
Enthalpy
-3145.576198 Hartree
Free Energy
-3145.629606 Hartree
C
v
44.569 cal/mol-K
Entropy
112.407 cal/mol-K
Dipole Moment
1.3287 Debye
Server
batch (294125)
CPU time
4108.2 sec
Geometry Sequence Energies
Step
Energy
0
-3145.73310382
1
-3145.75570610
2
-3145.75642546
3
-3145.75577607
4
-3145.75659703
5
-3145.75676632
6
-3145.75666379
7
-3145.75680959
8
-3145.75681712
9
-3145.75681807
10
-3145.75681828
11
-3145.75681828
12
-3145.75681828
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.97080
0.03238240236
b
0.40391
0.01347298737
c
0.31834
0.01061867941
Partial Charges
Atom
Symbol
Charge
1
C
0.063695
2
C
-0.218708
3
C
0.610998
4
O
-0.473464
5
O
-0.547903
6
H
0.420569
7
H
0.217729
8
Br
-0.096928
9
C
0.137803
10
C
-0.164279
11
C
-0.134493
12
C
-0.124630
13
C
-0.132536
14
C
-0.167620
15
H
0.148149
16
H
0.131070
17
H
0.130264
18
H
0.131307
19
H
0.134730
20
H
0.152122
21
O
-0.638793
22
H
0.420918
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
35.0986
0.2357
2
A
53.4826
1.2081
3
A
68.4389
1.3222
4
A
77.9061
1.0263
5
A
163.5999
1.8611
6
A
169.0149
0.3460
7
A
225.1143
3.1717
8
A
244.1872
3.8224
9
A
275.4013
0.1047
10
A
315.9615
3.9788
11
A
404.7073
1.0250
12
A
417.2036
0.6057
13
A
478.1624
1.3094
14
A
528.6036
7.4934
15
A
571.5371
70.3723
16
A
583.1199
153.7629
17
A
607.5011
40.9439
18
A
634.7604
0.9479
19
A
661.1628
38.4720
20
A
688.2376
115.8896
21
A
713.7622
31.0554
22
A
773.1962
25.0178
23
A
795.2857
25.0230
24
A
832.4435
4.4659
25
A
859.6933
0.0954
26
A
915.9775
1.2849
27
A
943.9292
4.4488
28
A
968.7965
0.2201
29
A
996.0448
0.2907
30
A
1019.1157
0.7069
31
A
1055.8247
3.1393
32
A
1064.6004
9.2082
33
A
1078.8925
45.0428
34
A
1117.6158
3.4663
35
A
1162.7874
14.9184
36
A
1181.6129
223.9055
37
A
1193.6243
1.1092
38
A
1213.0686
6.3754
39
A
1222.8251
32.7261
40
A
1255.4612
49.1110
41
A
1282.8141
34.2466
42
A
1363.5386
6.5490
43
A
1369.6594
15.5333
44
A
1376.1645
4.6706
45
A
1420.2107
102.6358
46
A
1452.7303
61.0732
47
A
1503.1972
7.8634
48
A
1547.9555
6.4702
49
A
1646.9753
0.4976
50
A
1667.5166
0.5327
51
A
1815.8722
254.5949
52
A
3044.8179
17.8197
53
A
3150.3008
1.0332
54
A
3181.8502
0.8245
55
A
3190.3003
6.7886
56
A
3199.4821
31.5678
57
A
3209.1805
22.3431
58
A
3218.9457
5.8985
59
A
3682.4393
86.3156
60
A
3699.5082
73.9336
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin