WebMO Job Summary
509387: C7H13Cl R,R-1-chloro-2-methylcyclohexane, 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
7
H
13
Cl
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-734.794709309 Hartree
ZPE
0.190187 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-734.596297 Hartree
Enthalpy
-734.595353 Hartree
Free Energy
-734.637297 Hartree
C
v
31.908 cal/mol-K
Entropy
88.280 cal/mol-K
Dipole Moment
2.5494 Debye
Server
batch (522427)
CPU time
2472.3 sec
Geometry Sequence Energies
Step
Energy
0
-734.790943507
1
-734.794541136
2
-734.794677229
3
-734.794706778
4
-734.794708921
5
-734.794709309
6
-734.794709309
7
-734.794709309
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.37807
0.07932387679
b
1.33617
0.04456983371
c
0.91177
0.03041337351
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
104.6793
0.4971
2
A
179.8300
0.2964
3
A
212.6031
0.3183
4
A
241.8483
1.6268
5
A
308.7077
4.1755
6
A
325.1838
0.0702
7
A
342.7011
0.3447
8
A
383.9282
3.0556
9
A
430.9083
0.6806
10
A
464.3088
3.1630
11
A
540.8873
1.7666
12
A
728.1878
38.0478
13
A
791.4053
11.7257
14
A
840.2211
0.8912
15
A
873.3400
6.2786
16
A
877.7003
3.9337
17
A
924.1625
5.0852
18
A
964.3482
14.9900
19
A
994.7595
3.3352
20
A
1004.5474
1.8412
21
A
1068.0455
0.7670
22
A
1082.7189
0.3863
23
A
1100.3863
0.7939
24
A
1118.3883
0.6190
25
A
1172.2570
1.5134
26
A
1180.5592
0.1515
27
A
1245.8242
2.9333
28
A
1256.8769
17.9249
29
A
1290.8762
2.6311
30
A
1313.6811
9.4625
31
A
1334.2452
1.4158
32
A
1354.1878
1.1196
33
A
1382.0166
0.7655
34
A
1387.9859
1.0080
35
A
1393.0751
4.4486
36
A
1402.9351
0.3922
37
A
1416.7339
0.2041
38
A
1440.8232
4.6621
39
A
1512.1870
1.3950
40
A
1516.6629
2.6763
41
A
1520.0561
6.2663
42
A
1526.3453
7.3333
43
A
1532.9472
4.2063
44
A
1534.1322
5.3742
45
A
3016.1343
9.0558
46
A
3025.1843
12.9015
47
A
3028.0101
11.4188
48
A
3031.7453
35.9971
49
A
3045.9131
33.8370
50
A
3051.0117
7.8906
51
A
3071.6566
40.1790
52
A
3076.5442
48.6753
53
A
3080.0288
5.8930
54
A
3083.6859
62.4040
55
A
3104.9922
6.7937
56
A
3107.2966
76.3855
57
A
3142.2062
16.5024
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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