WebMO Job Summary
557333: C7H12 ethylcyclopentene, 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
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-274.043146198 Hartree
ZPE
0.172140 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-273.863494 Hartree
Enthalpy
-273.862550 Hartree
Free Energy
-273.902771 Hartree
C
v
27.830 cal/mol-K
Entropy
84.653 cal/mol-K
Dipole Moment
0.3884 Debye
Server
batch (570396)
CPU time
8917.3 sec
Geometry Sequence Energies
Step
Energy
0
-274.038640932
1
-274.042957159
2
-274.043104122
3
-274.043135815
4
-274.043143691
5
-274.043146036
6
-274.043146198
7
-274.043146198
8
-274.043146198
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.56928
0.18577118441
b
1.71416
0.05717822294
c
1.46582
0.04889449220
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
72.5444
0.0760
2
A
121.0546
0.1425
3
A
176.5362
2.7458
4
A
213.0846
0.1120
5
A
305.8035
1.5944
6
A
357.7582
0.7473
7
A
504.5032
11.2324
8
A
574.3938
4.6990
9
A
669.3814
0.4404
10
A
782.6241
2.9410
11
A
813.0192
13.3120
12
A
830.5023
19.3098
13
A
870.7601
3.1634
14
A
901.0738
6.5923
15
A
911.0416
1.1400
16
A
947.2029
10.5654
17
A
958.7029
4.2465
18
A
1027.7326
3.0025
19
A
1050.2756
4.9295
20
A
1065.1410
5.6475
21
A
1099.8605
4.6393
22
A
1154.1725
2.4383
23
A
1167.8008
1.2695
24
A
1228.8550
3.7461
25
A
1241.6709
1.7521
26
A
1264.9230
0.9388
27
A
1305.2720
5.9132
28
A
1315.2148
2.5105
29
A
1325.0679
2.5930
30
A
1353.6087
2.9297
31
A
1368.5080
3.2711
32
A
1402.9408
2.3051
33
A
1472.5049
3.9396
34
A
1478.6883
1.0176
35
A
1482.5062
1.6349
36
A
1488.7815
12.1656
37
A
1496.8344
10.3966
38
A
1498.7055
2.6577
39
A
1693.5312
8.1731
40
A
2986.9283
55.1486
41
A
2988.5153
96.7383
42
A
2995.1809
72.8287
43
A
3022.9557
45.3587
44
A
3028.9387
13.7251
45
A
3039.6877
74.5624
46
A
3044.0346
39.0899
47
A
3051.1429
73.8113
48
A
3082.0268
81.4451
49
A
3082.6027
66.4333
50
A
3088.1540
69.8324
51
A
3157.9223
32.2222
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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