WebMO Job Summary
556607: C10H13O2(+1) ortho 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
-539.273866213 Hartree
ZPE
0.209411 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-539.052124 Hartree
Enthalpy
-539.051179 Hartree
Free Energy
-539.103395 Hartree
C
v
45.398 cal/mol-K
Entropy
109.898 cal/mol-K
Dipole Moment
4.8983 Debye
Server
batch (569670)
CPU time
46621.4 sec
Geometry Sequence Energies
Step
Energy
0
-539.273538446
1
-539.273698171
2
-539.273779653
3
-539.273795431
4
-539.273838936
5
-539.273858545
6
-539.273860572
7
-539.273862184
8
-539.273862617
9
-539.273863392
10
-539.273864082
11
-539.273865085
12
-539.273865566
13
-539.273865823
14
-539.273866213
15
-539.273866213
16
-539.273866213
17
-539.273866213
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.29760
0.04328327699
b
0.73870
0.02464037971
c
0.51315
0.01711684155
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
39.7113
3.1312
2
A
76.1865
2.0484
3
A
95.1521
3.3733
4
A
115.2610
6.1540
5
A
125.5533
1.6152
6
A
162.6926
1.0924
7
A
199.8336
3.4983
8
A
223.5522
2.4119
9
A
234.1282
6.3905
10
A
278.8383
8.0502
11
A
312.2257
35.7501
12
A
358.9402
1.7332
13
A
445.0508
9.0165
14
A
477.7582
1.5428
15
A
489.2574
32.3017
16
A
557.8966
85.4685
17
A
569.4918
41.4874
18
A
613.1348
20.4028
19
A
692.7920
139.1582
20
A
767.9064
13.5353
21
A
772.8543
103.2415
22
A
793.0884
34.5002
23
A
818.3862
17.1162
24
A
891.9243
28.6102
25
A
903.0325
411.4390
26
A
932.0003
32.7418
27
A
987.0009
131.7326
28
A
1011.5048
25.1433
29
A
1018.8630
55.7971
30
A
1029.7305
14.1331
31
A
1048.6804
4.0087
32
A
1056.3995
15.3562
33
A
1081.4453
4.7462
34
A
1097.3566
57.8811
35
A
1145.2720
19.7175
36
A
1164.4742
1.0803
37
A
1195.5652
38.9955
38
A
1202.6400
48.8863
39
A
1214.3522
14.0936
40
A
1291.0743
5.3778
41
A
1318.1569
1.0933
42
A
1348.4940
313.6814
43
A
1373.9674
12.3242
44
A
1409.3655
20.4777
45
A
1417.9327
7.4893
46
A
1445.2934
40.5380
47
A
1449.9311
127.7459
48
A
1467.3042
93.7620
49
A
1485.8279
16.2265
50
A
1486.6439
13.1939
51
A
1490.9807
15.3615
52
A
1496.1544
13.3642
53
A
1516.5072
410.6823
54
A
1565.8113
81.8214
55
A
1654.9510
203.8540
56
A
1836.9740
365.9326
57
A
3026.3554
16.6754
58
A
3041.0981
14.1914
59
A
3050.2536
21.4265
60
A
3062.6296
3.8068
61
A
3064.5180
17.8139
62
A
3116.1932
14.6082
63
A
3121.2259
17.5706
64
A
3151.6066
5.0497
65
A
3187.8858
3.1463
66
A
3190.1152
0.7521
67
A
3206.5591
0.3310
68
A
3220.2292
0.0700
69
A
3226.9138
1.9234
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI