WebMO Job Summary
379064: C6H13Br 3-bromo-3-methylpentane, Optimize + Vib Freq - Gaussian
Raw Output
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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
-2808.19562063 Hartree
ZPE
0.180323 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2808.005919 Hartree
Enthalpy
-2808.004975 Hartree
Free Energy
-2808.049634 Hartree
C
v
33.963 cal/mol-K
Entropy
93.993 cal/mol-K
Dipole Moment
2.3255 Debye
Server
batch (390248)
CPU time
1439.1 sec
Geometry Sequence Energies
Step
Energy
0
-2807.96873326
1
-2808.10981420
2
-2808.18851366
3
-2808.19393633
4
-2808.19549164
5
-2808.19551777
6
-2808.19560832
7
-2808.19561946
8
-2808.19562009
9
-2808.19562063
10
-2808.19562063
11
-2808.19562063
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.75054
0.05839172912
b
1.55800
0.05196928603
c
1.02958
0.03434309211
Partial Charges
Atom
Symbol
Charge
1
C
-0.456507
2
C
-0.249555
3
C
0.055773
4
C
-0.249540
5
C
-0.456518
6
H
0.146109
7
H
0.173147
8
H
0.145179
9
H
0.138009
10
H
0.152993
11
C
-0.449909
12
H
0.170082
13
H
0.170093
14
H
0.145794
15
Br
-0.190581
16
H
0.138007
17
H
0.152990
18
H
0.146116
19
H
0.145178
20
H
0.173140
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
111.0481
0.0817
2
A
115.0708
0.1539
3
A
179.5740
0.3262
4
A
202.3669
0.6695
5
A
237.1152
0.0448
6
A
241.5328
0.1081
7
A
292.5957
3.9510
8
A
299.3125
0.0163
9
A
323.4165
2.2133
10
A
337.8735
0.0613
11
A
408.9094
0.2001
12
A
498.5700
18.3910
13
A
517.8369
0.3119
14
A
772.9974
6.0174
15
A
785.0950
0.4798
16
A
824.3513
27.1548
17
A
898.1913
0.0097
18
A
983.1276
7.6036
19
A
1016.7605
3.5463
20
A
1027.3924
4.0114
21
A
1068.8847
2.4795
22
A
1102.8356
2.3283
23
A
1109.8156
0.0275
24
A
1176.3811
38.0175
25
A
1202.0016
13.9605
26
A
1244.8814
0.4497
27
A
1306.3649
0.9633
28
A
1353.7221
11.4474
29
A
1392.5113
0.2752
30
A
1400.2595
1.4429
31
A
1439.4755
11.3447
32
A
1445.3499
1.9150
33
A
1446.8989
5.5689
34
A
1497.8396
0.3166
35
A
1510.4034
0.8816
36
A
1516.6671
1.9636
37
A
1525.7458
10.0306
38
A
1531.4854
1.6136
39
A
1538.8364
10.0433
40
A
1539.9898
4.0304
41
A
1547.6476
2.8717
42
A
3012.7935
2.4007
43
A
3022.4748
47.3520
44
A
3043.2327
30.8074
45
A
3060.3056
42.8591
46
A
3061.0842
4.2525
47
A
3077.8777
2.0278
48
A
3084.4622
18.6672
49
A
3121.8090
12.8423
50
A
3122.1093
49.6465
51
A
3132.2032
27.2888
52
A
3139.8760
1.9928
53
A
3141.3928
32.8652
54
A
3162.0884
13.8728
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS)