WebMO Job Summary
556606: C10H13O2(+1) para propylium anisole arenium, Optimize + Vib Freq - Gaussian
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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=anisole) Geom=Connectivity
Stoichiometry
C
10
H
13
O
2
(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-539.2776247 Hartree
ZPE
0.209089 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-539.056205 Hartree
Enthalpy
-539.055261 Hartree
Free Energy
-539.108185 Hartree
C
v
45.390 cal/mol-K
Entropy
111.387 cal/mol-K
Dipole Moment
5.5574 Debye
Server
batch (569669)
CPU time
44305.1 sec
Geometry Sequence Energies
Step
Energy
0
-539.277273309
1
-539.277454466
2
-539.277119760
3
-539.277578263
4
-539.277608058
5
-539.277620814
6
-539.277623493
7
-539.277624924
8
-539.277625299
9
-539.277625419
10
-539.277625307
11
-539.277625095
12
-539.277624746
13
-539.277625425
14
-539.277624700
15
-539.277624700
16
-539.277624700
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.19990
0.07338076530
b
0.45266
0.01509911233
c
0.42081
0.01403671069
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
19.2320
1.1326
2
A
60.8527
6.6956
3
A
98.3608
2.4717
4
A
111.5103
1.5024
5
A
152.9404
3.7109
6
A
169.0105
1.5692
7
A
201.2627
0.2612
8
A
218.5444
4.9648
9
A
248.2819
4.5699
10
A
273.6041
11.6272
11
A
326.7494
30.8664
12
A
376.0706
4.7439
13
A
410.4662
2.1046
14
A
480.6922
2.5123
15
A
496.4695
13.8736
16
A
562.5755
46.7929
17
A
576.0500
21.2248
18
A
605.5251
17.5202
19
A
691.7127
157.1817
20
A
758.9054
9.0897
21
A
787.8650
9.0563
22
A
798.3575
0.2597
23
A
828.0180
16.6587
24
A
878.0803
109.5064
25
A
914.4911
208.8474
26
A
934.0374
400.0535
27
A
980.1148
32.3046
28
A
991.8350
249.4028
29
A
1002.1125
4.6185
30
A
1012.2908
17.0393
31
A
1033.8518
20.8316
32
A
1063.2836
7.5619
33
A
1094.8623
8.5362
34
A
1104.1952
81.6297
35
A
1142.8563
10.0180
36
A
1157.1602
0.9636
37
A
1175.3052
1.3743
38
A
1202.9505
1.0286
39
A
1215.1641
85.1755
40
A
1286.1195
2.2558
41
A
1335.9871
26.5635
42
A
1363.1634
35.9027
43
A
1366.0389
421.5653
44
A
1368.6704
30.2272
45
A
1420.6171
6.3396
46
A
1437.6620
27.7731
47
A
1459.7623
62.2690
48
A
1485.5427
3.1467
49
A
1486.6286
15.8644
50
A
1490.3801
92.2287
51
A
1492.5118
19.6285
52
A
1494.1233
10.2310
53
A
1532.9678
426.4114
54
A
1573.9784
31.4403
55
A
1655.5712
572.6428
56
A
1808.7699
394.3866
57
A
2969.1410
29.6855
58
A
3021.7913
20.5054
59
A
3047.3272
1.4897
60
A
3049.0291
22.3957
61
A
3066.9269
15.4139
62
A
3114.7921
15.1986
63
A
3118.1775
19.4053
64
A
3154.6463
4.6845
65
A
3188.3975
3.6158
66
A
3195.3922
0.2236
67
A
3199.9561
3.2775
68
A
3210.0400
1.0517
69
A
3229.8908
2.5851
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The lyf so short, the craft so long to lerne. -- Chaucer