WebMO Job Summary
509384: C7H13Cl 1-chloro-1-methylcyclohexane, 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
7
H
13
Cl
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-734.79577014 Hartree
ZPE
0.189903 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-734.597752 Hartree
Enthalpy
-734.596808 Hartree
Free Energy
-734.638116 Hartree
C
v
32.253 cal/mol-K
Entropy
86.940 cal/mol-K
Dipole Moment
2.3339 Debye
Server
batch (522424)
CPU time
1558.9 sec
Geometry Sequence Energies
Step
Energy
0
-734.790411925
1
-734.794682054
2
-734.795590799
3
-734.795758278
4
-734.795769061
5
-734.795770140
6
-734.795770140
7
-734.795770140
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.32646
0.07760235249
b
1.33452
0.04451479563
c
1.30679
0.04358982240
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
137.0240
0.7941
2
A"
192.6874
0.9237
3
A"
266.2012
0.0381
4
A'
268.2562
1.0572
5
A"
284.1049
0.0129
6
A'
331.2620
1.9101
7
A"
384.5696
0.2724
8
A'
387.2904
3.4206
9
A'
448.3929
0.9913
10
A"
468.0969
0.2806
11
A'
533.8763
25.3913
12
A'
565.9864
6.1518
13
A'
775.3812
15.7282
14
A"
787.7904
0.2656
15
A'
855.8869
3.0413
16
A'
875.0732
6.7384
17
A"
890.8539
0.7253
18
A"
944.5166
3.3494
19
A'
978.8355
9.6652
20
A"
1005.7218
0.1533
21
A'
1038.5808
0.8965
22
A'
1059.7436
2.5068
23
A"
1093.8409
0.0394
24
A"
1129.0383
0.6876
25
A'
1155.3878
4.6081
26
A"
1175.5054
2.2725
27
A'
1178.3581
23.4535
28
A"
1272.9218
3.2818
29
A'
1291.7793
13.1773
30
A'
1318.1518
4.6362
31
A"
1318.4355
1.0155
32
A"
1372.3001
0.8649
33
A"
1389.5084
0.6229
34
A"
1401.8953
0.0111
35
A'
1404.3264
1.7008
36
A'
1413.2653
0.3788
37
A'
1441.0326
5.1925
38
A"
1497.5379
0.5267
39
A'
1507.8523
2.9401
40
A"
1516.4816
6.4662
41
A"
1518.0417
2.5852
42
A'
1519.0046
6.0266
43
A'
1524.8494
5.3579
44
A'
1533.7948
2.7640
45
A"
3014.4152
4.2402
46
A'
3017.3471
16.3642
47
A'
3021.6430
44.7062
48
A'
3049.5688
10.0711
49
A'
3050.3320
25.5450
50
A"
3050.5336
40.0618
51
A'
3074.6803
56.5987
52
A"
3086.6459
48.6293
53
A'
3089.5109
8.0546
54
A"
3092.0121
5.4034
55
A'
3096.2573
58.5245
56
A'
3119.8725
27.1583
57
A"
3141.4995
17.6403
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900)