WebMO Job Summary
509389: C7H13Cl S,R-1-chloro-2-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
Cl
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-734.793452982 Hartree
ZPE
0.190264 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-734.595052 Hartree
Enthalpy
-734.594107 Hartree
Free Energy
-734.635743 Hartree
C
v
31.757 cal/mol-K
Entropy
87.629 cal/mol-K
Dipole Moment
2.2816 Debye
Server
batch (522429)
CPU time
4363.6 sec
Geometry Sequence Energies
Step
Energy
0
-733.975917689
1
-734.292588505
2
-734.590235601
3
-734.636159793
4
-734.723898356
5
-734.769629778
6
-734.785313864
7
-734.789560200
8
-734.787608547
9
-734.792762958
10
-734.793331514
11
-734.793446070
12
-734.793452221
13
-734.793452900
14
-734.793452982
15
-734.793452982
16
-734.793452982
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.98729
0.06628885907
b
1.62067
0.05405973222
c
1.13187
0.03775511924
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
119.1902
0.6291
2
A
178.0293
0.5157
3
A
209.9577
1.1736
4
A
231.0707
0.3831
5
A
289.1617
0.9904
6
A
315.4260
0.5182
7
A
368.9675
0.3362
8
A
415.7361
0.3052
9
A
473.5769
0.2270
10
A
516.7289
13.1426
11
A
558.1904
4.5133
12
A
690.3584
21.9713
13
A
772.3754
7.2367
14
A
838.1033
7.5275
15
A
852.2864
1.2227
16
A
887.5696
5.6809
17
A
910.3680
1.9375
18
A
974.9549
5.9941
19
A
985.0456
3.1827
20
A
1013.3204
4.1490
21
A
1048.1834
0.4767
22
A
1096.7768
1.1618
23
A
1105.0072
0.0345
24
A
1119.3989
1.0261
25
A
1146.2687
2.2915
26
A
1172.7705
1.5308
27
A
1246.4141
2.1383
28
A
1261.8657
7.1210
29
A
1292.1578
4.4877
30
A
1312.8921
17.9364
31
A
1341.1552
3.1854
32
A
1351.2436
0.8476
33
A
1376.7538
4.2047
34
A
1388.3510
4.0128
35
A
1402.4709
0.5651
36
A
1406.6639
4.1919
37
A
1416.3665
0.0732
38
A
1441.4164
3.3664
39
A
1506.3075
3.3432
40
A
1515.6770
3.6689
41
A
1518.3986
4.8932
42
A
1524.6741
7.8017
43
A
1531.0515
1.9645
44
A
1534.1312
5.5316
45
A
2983.5635
14.7858
46
A
3019.0069
18.4920
47
A
3022.6231
35.8767
48
A
3041.5556
16.8182
49
A
3049.6609
35.8114
50
A
3050.2365
21.9488
51
A
3073.3255
51.4654
52
A
3081.3670
28.4054
53
A
3090.6549
42.9957
54
A
3098.1931
32.3479
55
A
3106.2720
12.9738
56
A
3110.8730
42.5744
57
A
3132.0028
22.5881
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON