WebMO Job Summary
557342: C7H12 vinylcyclopentane Cs, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
7
H
12
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-274.034941176 Hartree
ZPE
0.172489 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-273.854958 Hartree
Enthalpy
-273.854014 Hartree
Free Energy
-273.896063 Hartree
C
v
27.362 cal/mol-K
Entropy
88.498 cal/mol-K
Dipole Moment
0.6818 Debye
Server
batch (570405)
CPU time
5436.2 sec
Geometry Sequence Energies
Step
Energy
0
-274.031822001
1
-274.034796635
2
-274.034932233
3
-274.034940695
4
-274.034941176
5
-274.034941176
6
-274.034941176
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.95497
0.19863641800
b
1.66266
0.05546036785
c
1.42808
0.04763562131
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
9.9720
0.0236
2
A"
88.3891
0.0277
3
A'
137.7675
0.1097
4
A"
282.4257
0.4718
5
A'
330.5546
1.1261
6
A'
436.8514
0.2236
7
A'
554.3726
2.9065
8
A"
631.4994
1.8374
9
A"
676.4197
15.2138
10
A'
767.6357
3.0549
11
A"
822.5350
0.2138
12
A'
865.8301
0.6454
13
A'
886.7908
4.1486
14
A"
936.8681
85.8034
15
A"
952.2527
0.1487
16
A'
958.8383
0.2958
17
A"
981.5108
0.5368
18
A'
989.6945
0.4051
19
A"
1033.9040
24.7389
20
A'
1046.8653
1.7083
21
A"
1075.0801
1.0121
22
A'
1118.2791
7.3388
23
A"
1202.4560
0.2340
24
A'
1212.9330
0.1083
25
A'
1234.7699
0.8280
26
A"
1256.6027
0.3706
27
A"
1298.9014
0.1754
28
A'
1302.7263
1.0446
29
A'
1321.0536
1.5280
30
A'
1326.9557
2.0767
31
A"
1331.1969
0.2386
32
A"
1336.5264
0.0847
33
A'
1367.7618
1.1217
34
A'
1457.7041
2.2790
35
A"
1481.8526
1.1389
36
A"
1489.3691
4.1952
37
A'
1490.0683
7.5759
38
A'
1507.7467
0.6776
39
A'
1687.7505
40.0255
40
A'
3001.4072
6.7373
41
A"
3012.8585
39.1025
42
A'
3020.6101
102.9808
43
A"
3032.2082
31.2454
44
A'
3044.9643
83.1057
45
A"
3059.0465
60.5909
46
A'
3071.4713
10.8159
47
A"
3073.2350
44.0213
48
A'
3086.8141
149.5141
49
A'
3100.3676
49.9580
50
A'
3119.6674
10.2658
51
A'
3200.3785
25.8685
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880