WebMO Job Summary
379251: C6H13Br (R)-3-bromo-2,2-dimethylbutane, Optimize + Vib Freq 12 proc + 10 - Gaussian
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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
C1
Basis
6-31G(d)
RB3LYP Energy
-2808.19197495 Hartree
ZPE
0.179769 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2808.002887 Hartree
Enthalpy
-2808.001942 Hartree
Free Energy
-2808.046355 Hartree
C
v
34.473 cal/mol-K
Entropy
93.473 cal/mol-K
Dipole Moment
2.2936 Debye
Server
batch (390435)
CPU time
2405.2 sec
Geometry Sequence Energies
Step
Energy
0
-2808.18021393
1
-2808.18902005
2
-2808.19135929
3
-2808.19166875
4
-2808.19153076
5
-2808.19189875
6
-2808.19197133
7
-2808.19197402
8
-2808.19197495
9
-2808.19197495
10
-2808.19197495
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.63419
0.08786712039
b
1.11925
0.03733416136
c
0.96495
0.03218726737
Partial Charges
Atom
Symbol
Charge
1
C
-0.452537
2
C
-0.104832
3
C
0.090585
4
C
-0.453465
5
H
0.141455
6
H
0.167942
7
H
0.140735
8
C
-0.449223
9
H
0.139442
10
H
0.137126
11
H
0.169887
12
C
-0.453943
13
H
0.150896
14
H
0.148210
15
H
0.141782
16
H
0.171232
17
Br
-0.179107
18
H
0.169680
19
H
0.155109
20
H
0.169025
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
73.1110
0.2634
2
A
183.9424
0.9797
3
A
215.0772
0.3806
4
A
238.9189
0.0106
5
A
252.8236
0.1855
6
A
260.0122
0.1675
7
A
276.0943
2.2862
8
A
296.2954
1.3575
9
A
337.6797
0.1045
10
A
374.4057
0.5280
11
A
386.6945
0.7531
12
A
442.4821
0.8513
13
A
504.9673
3.3225
14
A
621.2411
20.9482
15
A
720.4445
4.9700
16
A
867.8618
9.4710
17
A
943.3414
0.1812
18
A
946.6822
0.9604
19
A
972.8848
0.2944
20
A
994.0917
6.0838
21
A
1029.9052
2.8653
22
A
1052.8410
1.5460
23
A
1100.1579
15.1094
24
A
1116.5194
6.1866
25
A
1197.1897
40.1566
26
A
1251.5525
3.8249
27
A
1263.0276
9.6015
28
A
1290.9745
9.3307
29
A
1376.1332
0.2773
30
A
1425.8668
2.7915
31
A
1426.9471
8.7040
32
A
1443.4829
12.2076
33
A
1459.7172
5.2164
34
A
1508.4543
1.1307
35
A
1516.1359
0.8636
36
A
1520.0639
2.8567
37
A
1522.0942
1.9214
38
A
1529.0851
8.7876
39
A
1537.8722
6.8029
40
A
1540.3726
0.9391
41
A
1552.0453
11.4563
42
A
3043.7979
14.5592
43
A
3047.9497
35.8132
44
A
3055.7399
11.6191
45
A
3063.1578
18.8242
46
A
3105.7189
3.2449
47
A
3106.3011
2.1794
48
A
3111.9893
26.2686
49
A
3115.6191
42.8265
50
A
3124.4430
53.8677
51
A
3133.1878
15.7280
52
A
3135.3540
7.6364
53
A
3143.7553
23.5256
54
A
3153.0543
17.7451
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Change starts when someone sees the next step. -- William Drayton