WebMO Job Summary
510021: C7H13Br 1-bromo-1-methylcyclohexane, Optimize + Vib Freq - 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
7
H
13
Br
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-2846.30830528 Hartree
ZPE
0.189367 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2846.110614 Hartree
Enthalpy
-2846.109670 Hartree
Free Energy
-2846.152185 Hartree
C
v
32.628 cal/mol-K
Entropy
89.482 cal/mol-K
Dipole Moment
2.3046 Debye
Server
batch (523061)
CPU time
1948.1 sec
Geometry Sequence Energies
Step
Energy
0
-2846.30051617
1
-2846.30735286
2
-2846.30818254
3
-2846.30828150
4
-2846.30830370
5
-2846.30830528
6
-2846.30830528
7
-2846.30830528
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.96188
0.06544127271
b
1.06162
0.03541183147
c
0.96434
0.03216691996
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
124.8374
0.4505
2
A"
183.1861
0.3928
3
A'
246.5556
0.6604
4
A"
264.8609
0.0539
5
A"
280.0510
0.0076
6
A'
286.2801
4.2352
7
A'
366.0014
1.5250
8
A"
366.6937
0.0335
9
A'
441.2150
0.5042
10
A"
467.3386
0.0812
11
A'
494.2616
17.8522
12
A'
563.6247
3.0832
13
A'
770.5613
13.6812
14
A"
788.0744
0.3872
15
A'
854.2502
2.8443
16
A'
872.5117
7.5003
17
A"
891.0578
0.6488
18
A"
943.7318
2.3088
19
A'
978.6115
10.2350
20
A"
1005.8167
0.3151
21
A'
1037.6166
1.4537
22
A'
1058.3940
2.6663
23
A"
1093.7955
0.0039
24
A"
1128.2853
0.7506
25
A'
1153.0663
3.1604
26
A'
1174.2929
29.9306
27
A"
1175.6327
1.6906
28
A"
1273.2701
2.2563
29
A'
1289.6520
19.3080
30
A"
1317.5184
1.5459
31
A'
1318.4401
4.2753
32
A"
1370.7352
0.5744
33
A"
1389.5537
0.8012
34
A"
1402.7912
0.0351
35
A'
1403.6373
1.7858
36
A'
1412.7268
0.8101
37
A'
1441.1757
5.1922
38
A"
1496.2047
0.8511
39
A'
1507.0687
2.9836
40
A"
1516.1048
7.8818
41
A"
1518.0697
3.3835
42
A'
1518.6476
5.5126
43
A'
1523.0923
5.1769
44
A'
1534.0797
4.2544
45
A"
3003.6480
4.2210
46
A'
3009.8829
27.9626
47
A'
3018.4532
39.0073
48
A'
3042.2838
35.9689
49
A'
3050.6475
5.7760
50
A"
3051.6797
40.2455
51
A'
3074.9559
58.1466
52
A"
3088.5311
49.1240
53
A'
3090.8989
5.3269
54
A"
3092.7217
1.3449
55
A'
3097.0585
55.6391
56
A'
3115.3611
24.0847
57
A"
3142.9138
15.2766
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4.