WebMO Job Summary
379253: C6H13Br 2-bromo-2,3-dimethylbutane, Optimize + Vib Freq 12 proc + 10 - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
13
Br
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-2808.19454834 Hartree
ZPE
0.179878 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2808.005324 Hartree
Enthalpy
-2808.004380 Hartree
Free Energy
-2808.048715 Hartree
C
v
34.486 cal/mol-K
Entropy
93.311 cal/mol-K
Dipole Moment
2.3360 Debye
Server
batch (390437)
CPU time
3568.2 sec
Geometry Sequence Energies
Step
Energy
0
-2808.18934472
1
-2808.19408135
2
-2808.19443470
3
-2808.19453099
4
-2808.19454618
5
-2808.19454808
6
-2808.19454834
7
-2808.19454834
8
-2808.19454834
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.00231
0.06678987235
b
1.32893
0.04432833330
c
1.21323
0.04046899672
Partial Charges
Atom
Symbol
Charge
1
C
-0.444802
2
C
0.057890
3
C
-0.068353
4
C
-0.457335
5
H
0.142846
6
H
0.144256
7
H
0.169589
8
C
-0.457335
9
H
0.142846
10
H
0.169589
11
H
0.144256
12
H
0.130259
13
C
-0.444802
14
H
0.171673
15
H
0.145929
16
H
0.162656
17
Br
-0.189422
18
H
0.162656
19
H
0.145929
20
H
0.171673
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
84.1612
0.0983
2
A'
183.0496
0.9416
3
A"
213.3373
0.0129
4
A'
233.3178
0.1487
5
A"
233.5553
0.0143
6
A'
268.7194
0.2617
7
A"
270.7233
0.2293
8
A'
292.3124
4.6775
9
A"
319.6672
0.0958
10
A'
394.9956
0.0855
11
A'
418.0224
1.2498
12
A"
454.8277
0.0196
13
A'
464.1901
8.9757
14
A'
547.5150
10.9185
15
A'
747.6902
18.6942
16
A'
886.1768
4.2745
17
A"
945.3807
1.9675
18
A"
956.7564
0.0710
19
A'
961.1681
2.9810
20
A"
982.5564
0.0478
21
A"
1033.3942
0.4946
22
A'
1078.0069
11.9169
23
A"
1125.2238
1.5204
24
A'
1175.5317
43.8741
25
A'
1202.7016
7.3833
26
A"
1229.8897
1.9255
27
A'
1254.0459
8.0415
28
A"
1359.2635
0.6619
29
A'
1362.8425
12.4811
30
A"
1428.7003
1.1977
31
A"
1434.4688
11.5352
32
A'
1447.4352
18.1700
33
A'
1452.3627
0.0354
34
A"
1505.1832
2.0948
35
A"
1512.0406
0.1354
36
A'
1524.6386
3.6828
37
A"
1526.3233
0.1161
38
A'
1530.5140
10.2971
39
A"
1535.1112
3.2638
40
A'
1543.5883
10.7946
41
A'
1556.1615
1.2868
42
A'
2986.9706
21.4130
43
A"
3039.2866
6.8110
44
A'
3045.8636
44.5641
45
A"
3057.9205
23.9528
46
A'
3063.1129
17.5156
47
A"
3119.7519
0.2355
48
A"
3121.7649
9.9818
49
A'
3123.8205
9.7472
50
A'
3127.8412
69.5293
51
A"
3134.8015
10.1156
52
A'
3137.6025
28.5985
53
A"
3160.9279
19.3068
54
A'
3162.1285
11.2824
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE