WebMO Job Summary
226492: C7H12ON(+1) O-protonated 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
12
NO(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-403.664168049 Hartree
ZPE
0.189351 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-403.467628 Hartree
Enthalpy
-403.466684 Hartree
Free Energy
-403.505994 Hartree
C
v
30.408 cal/mol-K
Entropy
82.735 cal/mol-K
Dipole Moment
2.6452 Debye
Server
batch (229005)
CPU time
2379.6 sec
Geometry Sequence Energies
Step
Energy
0
-403.615505763
1
-403.639326698
2
-403.653607439
3
-403.658826660
4
-403.661127612
5
-403.662709930
6
-403.663502897
7
-403.664003840
8
-403.664076172
9
-403.664157315
10
-403.664168049
11
-403.664168049
12
-403.664168049
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.51009
0.08372758997
b
1.72118
0.05741238494
c
1.67755
0.05595704479
Partial Charges
Atom
Symbol
Charge
1
C
-0.185630
2
N
-0.365360
3
C
-0.197311
4
C
-0.294895
5
C
-0.142101
6
C
-0.321637
7
H
0.209136
8
H
0.181621
9
C
-0.376520
10
C
0.575530
11
O
-0.474678
12
H
0.470002
13
H
0.206241
14
H
0.244442
15
H
0.207786
16
H
0.193657
17
H
0.193728
18
H
0.221414
19
H
0.205364
20
H
0.218847
21
H
0.230364
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
121.3584
3.2307
2
A
231.4058
0.7339
3
A
319.2947
2.7721
4
A
321.7620
1.5772
5
A
405.4350
0.2935
6
A
453.6717
3.4030
7
A
483.1789
3.6534
8
A
519.9466
17.6009
9
A
607.5532
19.8046
10
A
649.8980
15.0830
11
A
684.6481
87.1692
12
A
775.4518
13.8743
13
A
786.9045
1.7104
14
A
790.6892
7.9022
15
A
833.9928
14.2827
16
A
851.2132
7.3018
17
A
872.0706
4.2436
18
A
910.5381
3.9668
19
A
928.0148
8.1601
20
A
966.0089
18.3824
21
A
980.5780
17.7516
22
A
998.9051
5.2020
23
A
1053.9306
3.9707
24
A
1087.9856
9.0253
25
A
1126.6924
35.4152
26
A
1137.0670
6.0928
27
A
1156.2663
62.7288
28
A
1196.9683
62.3348
29
A
1223.5292
11.2624
30
A
1257.1225
9.9683
31
A
1269.2483
21.5845
32
A
1303.0534
30.1638
33
A
1321.7187
60.6163
34
A
1330.1750
10.9844
35
A
1347.3259
1.3165
36
A
1362.3665
10.0284
37
A
1366.5748
0.0715
38
A
1387.1638
5.7813
39
A
1474.3192
96.8194
40
A
1494.8712
119.0717
41
A
1514.8711
7.2749
42
A
1518.3268
42.2418
43
A
1531.2343
21.8275
44
A
1538.3962
13.0201
45
A
1589.9785
161.7970
46
A
3072.6513
9.7361
47
A
3078.2344
3.9835
48
A
3087.9290
9.3305
49
A
3114.2384
5.6529
50
A
3125.2619
3.1824
51
A
3126.5630
2.2879
52
A
3130.0422
1.7322
53
A
3132.7257
3.4915
54
A
3134.1490
4.9945
55
A
3166.0517
2.2372
56
A
3193.8484
0.7474
57
A
3672.0633
192.4566
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB.