WebMO Job Summary
556341: C8H17O(+1) cyclized cation, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
8
H
17
O(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-390.144952227 Hartree
ZPE
0.241859 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-389.892604 Hartree
Enthalpy
-389.891660 Hartree
Free Energy
-389.937180 Hartree
C
v
42.101 cal/mol-K
Entropy
95.804 cal/mol-K
Dipole Moment
1.6959 Debye
Server
batch (569404)
CPU time
6684.2 sec
Geometry Sequence Energies
Step
Energy
0
-390.127789932
1
-390.140843768
2
-390.142220197
3
-390.143634554
4
-390.140111579
5
-390.144561100
6
-390.144791430
7
-390.144918531
8
-390.144944792
9
-390.144951784
10
-390.144952227
11
-390.144952227
12
-390.144952227
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.46720
0.08229693357
b
1.21541
0.04054171369
c
1.15477
0.03851898102
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
81.8381
3.6003
2
A
169.9476
0.0135
3
A
226.0403
0.0753
4
A
239.6413
0.3048
5
A
241.6670
1.3823
6
A
268.9694
0.8653
7
A
286.7869
1.2863
8
A
296.6481
0.6764
9
A
345.3807
4.9905
10
A
365.1313
1.4988
11
A
370.5201
4.7275
12
A
410.0579
9.6120
13
A
432.5489
39.8664
14
A
451.9806
21.6242
15
A
530.1276
14.2181
16
A
550.6035
109.7727
17
A
576.2767
96.6927
18
A
623.8227
142.2215
19
A
754.8891
11.0080
20
A
772.3310
30.6041
21
A
809.5426
6.9461
22
A
937.3892
2.8749
23
A
940.2049
7.5807
24
A
955.0043
0.1774
25
A
957.2382
1.7256
26
A
967.4445
6.4072
27
A
999.3948
0.2153
28
A
1030.4994
4.0293
29
A
1038.4541
2.7407
30
A
1062.3261
3.8020
31
A
1120.8634
75.0737
32
A
1142.7392
32.5673
33
A
1154.0009
69.2315
34
A
1202.3546
27.0215
35
A
1250.6710
0.5607
36
A
1270.5103
16.6738
37
A
1306.2184
28.0398
38
A
1327.4724
24.6926
39
A
1345.7815
43.9247
40
A
1386.0451
42.0889
41
A
1402.1285
47.2231
42
A
1438.2068
5.2658
43
A
1441.9255
40.7730
44
A
1452.8573
6.7563
45
A
1455.6857
7.3291
46
A
1500.6946
1.0864
47
A
1501.5081
0.8889
48
A
1502.8041
0.4064
49
A
1507.2865
1.6306
50
A
1518.6924
13.6153
51
A
1522.9635
12.9763
52
A
1523.7881
23.5897
53
A
1526.0909
8.7440
54
A
1528.1079
6.4864
55
A
1533.7826
4.1964
56
A
3066.1064
7.5343
57
A
3069.8644
7.3065
58
A
3074.3173
6.4728
59
A
3074.5490
6.5783
60
A
3092.0011
6.2954
61
A
3095.3162
21.0002
62
A
3140.2960
3.6440
63
A
3140.5723
3.6747
64
A
3141.5375
0.3007
65
A
3144.6816
13.4269
66
A
3146.1392
16.8976
67
A
3148.5256
21.5122
68
A
3150.0517
20.9997
69
A
3154.1840
17.6254
70
A
3155.3842
17.3678
71
A
3157.8258
26.1491
72
A
3656.7092
198.9508
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK