WebMO Job Summary
557321: C7H13(+1) 1-ethylcyclopentylium, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
7
H
13
(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-274.452508549 Hartree
ZPE
0.182224 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-274.262534 Hartree
Enthalpy
-274.261590 Hartree
Free Energy
-274.301882 Hartree
C
v
29.568 cal/mol-K
Entropy
84.801 cal/mol-K
Dipole Moment
1.4469 Debye
Server
batch (570384)
CPU time
12645.9 sec
Geometry Sequence Energies
Step
Energy
0
-274.424955874
1
-274.445256060
2
-274.449869526
3
-274.449877564
4
-274.451736939
5
-274.452281762
6
-274.452288894
7
-274.452358678
8
-274.452503111
9
-274.452508214
10
-274.452508549
11
-274.452508549
12
-274.452508549
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.65864
0.18875191317
b
1.71121
0.05707982153
c
1.39743
0.04661324736
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
95.1605
3.4757
2
A
133.4436
2.1935
3
A
214.6574
1.3275
4
A
231.9292
0.6865
5
A
242.1284
1.5112
6
A
370.6731
8.6355
7
A
430.2895
1.5494
8
A
514.5980
27.7363
9
A
583.9491
2.6311
10
A
638.2509
3.8586
11
A
676.5184
8.9532
12
A
835.9354
36.5523
13
A
864.1034
5.1219
14
A
888.6695
6.0184
15
A
899.0773
2.7730
16
A
933.1246
2.4304
17
A
947.5564
14.7511
18
A
976.4303
13.7646
19
A
993.5653
4.8839
20
A
1020.6078
4.7029
21
A
1051.7246
41.7551
22
A
1124.8368
45.6755
23
A
1156.3012
23.9515
24
A
1186.3980
10.5472
25
A
1215.5592
24.1613
26
A
1233.0599
14.0087
27
A
1255.7165
33.1811
28
A
1286.3032
1.0879
29
A
1296.8446
67.5676
30
A
1323.4723
27.0852
31
A
1340.4439
47.5597
32
A
1359.1134
23.1541
33
A
1365.9387
62.0133
34
A
1376.5194
32.0980
35
A
1401.6420
3.0769
36
A
1426.6271
2.9778
37
A
1454.1882
42.6252
38
A
1496.4210
9.7700
39
A
1497.6059
21.5071
40
A
1498.7842
21.2498
41
A
1505.9080
10.9098
42
A
2910.7494
84.5784
43
A
2919.3524
89.5027
44
A
2931.2594
26.3145
45
A
3040.3037
7.8023
46
A
3048.5213
17.5720
47
A
3057.1397
15.3701
48
A
3063.5083
40.0418
49
A
3087.2354
2.8706
50
A
3099.2966
2.3236
51
A
3113.6867
17.4594
52
A
3121.8167
18.8575
53
A
3122.3879
15.2914
54
A
3127.6143
21.3475
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D.