WebMO Job Summary
226486: C7H11ON 2-quinuclidone, 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
11
NO
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-403.326181533 Hartree
ZPE
0.176176 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-403.142704 Hartree
Enthalpy
-403.141759 Hartree
Free Energy
-403.182305 Hartree
C
v
29.212 cal/mol-K
Entropy
85.336 cal/mol-K
Dipole Moment
3.8538 Debye
Server
batch (228998)
CPU time
2199.1 sec
Geometry Sequence Energies
Step
Energy
0
-403.311215679
1
-403.324428537
2
-403.325917739
3
-403.326076417
4
-403.326079775
5
-403.326134226
6
-403.326149078
7
-403.326172989
8
-403.326182627
9
-403.326183981
10
-403.326182618
11
-403.326181533
12
-403.326181533
13
-403.326181533
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.48530
0.08290068458
b
1.67833
0.05598306279
c
1.64375
0.05482959815
Partial Charges
Atom
Symbol
Charge
1
C
-0.168889
2
N
-0.413350
3
C
-0.169952
4
C
-0.280308
5
C
-0.106198
6
C
-0.284375
7
H
0.140834
8
H
0.141998
9
C
-0.356405
10
C
0.527622
11
O
-0.422853
12
H
0.173273
13
H
0.171258
14
H
0.131306
15
H
0.139280
16
H
0.140277
17
H
0.156060
18
H
0.160056
19
H
0.153697
20
H
0.166670
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
36.8208
2.7398
2
A
167.9096
0.0858
3
A
282.7689
0.5826
4
A
341.2244
0.1342
5
A
376.7938
0.0785
6
A
476.6764
2.2249
7
A
505.3384
1.0601
8
A
533.6756
1.4926
9
A
611.0615
2.4652
10
A
623.4457
0.4886
11
A
736.2673
5.5908
12
A
813.8968
3.9425
13
A
815.2971
2.4370
14
A
834.2692
10.8318
15
A
879.6353
0.3363
16
A
894.9974
19.2916
17
A
930.7640
0.6706
18
A
940.3792
4.8159
19
A
993.3255
21.4032
20
A
1000.8930
4.9231
21
A
1034.1841
18.6415
22
A
1066.1478
20.2320
23
A
1107.4473
91.8907
24
A
1112.9595
8.5830
25
A
1140.3509
2.4632
26
A
1170.8094
1.4944
27
A
1225.9418
5.4631
28
A
1241.0351
13.5629
29
A
1282.3695
0.6817
30
A
1307.0117
3.4312
31
A
1316.6007
0.2464
32
A
1352.0819
1.8509
33
A
1356.4806
4.0206
34
A
1368.0757
23.3181
35
A
1381.8266
6.5451
36
A
1387.9059
1.3857
37
A
1394.4444
6.7997
38
A
1479.3882
10.0448
39
A
1513.4705
0.5975
40
A
1522.9443
3.3223
41
A
1527.5605
6.4024
42
A
1542.3480
1.7323
43
A
1855.2658
274.2192
44
A
3046.6008
14.5784
45
A
3047.5534
24.1020
46
A
3048.1685
24.8596
47
A
3067.9326
52.7687
48
A
3068.7045
46.8319
49
A
3078.1125
29.7948
50
A
3082.8687
5.8073
51
A
3085.9421
27.8744
52
A
3091.6722
13.1919
53
A
3113.5024
35.1233
54
A
3119.0790
36.5299
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING