WebMO Job Summary
513762: t-t pseudoionone C13H20O, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
13
H
20
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-582.620539399 Hartree
ZPE
0.298921 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-582.304128 Hartree
Enthalpy
-582.303183 Hartree
Free Energy
-582.369833 Hartree
C
v
61.519 cal/mol-K
Entropy
140.277 cal/mol-K
Dipole Moment
3.6590 Debye
Server
batch (526802)
CPU time
10837.3 sec
Geometry Sequence Energies
Step
Energy
0
-582.595396677
1
-582.618017245
2
-582.619727714
3
-582.620110529
4
-582.620289623
5
-582.620364172
6
-582.620434968
7
-582.620518034
8
-582.620528880
9
-582.620531804
10
-582.620534596
11
-582.620536585
12
-582.620536970
13
-582.620537835
14
-582.620538714
15
-582.620539078
16
-582.620539352
17
-582.620539390
18
-582.620539399
19
-582.620539399
20
-582.620539399
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.27234
0.07579710361
b
0.16478
0.00549646916
c
0.15704
0.00523829055
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
14.2041
0.0174
2
A
29.9046
0.2629
3
A
45.2919
3.3560
4
A
48.7507
0.8529
5
A
57.4679
0.9618
6
A
99.8889
0.8796
7
A
101.4961
0.5759
8
A
111.6963
0.0010
9
A
126.4842
0.2591
10
A
147.7821
0.0803
11
A
186.2221
0.4026
12
A
197.3741
0.0140
13
A
201.7536
0.2503
14
A
248.7451
4.4668
15
A
273.6171
0.6464
16
A
301.9839
0.7730
17
A
330.0930
2.2604
18
A
361.4024
2.4870
19
A
397.1330
2.3322
20
A
425.5189
1.7891
21
A
443.0486
3.2309
22
A
467.2213
4.0782
23
A
507.4562
1.4718
24
A
543.0692
3.3849
25
A
591.8561
2.3854
26
A
603.6090
34.7593
27
A
634.4471
3.8456
28
A
764.9656
1.3331
29
A
812.0819
0.1440
30
A
828.8444
2.3919
31
A
854.5391
3.9663
32
A
871.2369
8.0194
33
A
925.5161
0.9693
34
A
931.8809
7.0630
35
A
969.0592
93.8923
36
A
973.9800
1.1365
37
A
994.6333
3.8367
38
A
1005.9157
1.5914
39
A
1017.9421
2.7542
40
A
1030.8721
1.7563
41
A
1032.6536
33.1819
42
A
1056.3695
0.2812
43
A
1075.9324
2.3359
44
A
1083.1766
0.1514
45
A
1118.3372
0.4333
46
A
1141.1089
28.2221
47
A
1169.3593
13.7716
48
A
1186.2682
9.5900
49
A
1199.5712
101.9757
50
A
1246.2933
4.9646
51
A
1259.3219
4.0700
52
A
1296.3063
31.8313
53
A
1316.0456
120.3695
54
A
1324.4056
31.4670
55
A
1350.1931
11.8626
56
A
1374.6336
1.1309
57
A
1405.4284
7.6146
58
A
1407.4470
16.2007
59
A
1418.6801
110.4607
60
A
1439.9995
6.5590
61
A
1448.8127
8.5600
62
A
1451.0498
3.1331
63
A
1495.5004
11.9990
64
A
1501.8448
0.7302
65
A
1503.7122
1.3166
66
A
1504.2981
8.0287
67
A
1511.8223
3.4523
68
A
1516.5757
7.6708
69
A
1520.1619
17.4757
70
A
1521.6185
6.9576
71
A
1525.5535
5.0362
72
A
1532.3341
4.9275
73
A
1654.9901
336.4644
74
A
1690.6079
166.3569
75
A
1753.3627
2.4017
76
A
1776.6275
97.9254
77
A
3023.2834
0.4959
78
A
3023.9574
29.3419
79
A
3032.2989
71.3184
80
A
3034.4228
36.0917
81
A
3040.0097
33.9572
82
A
3043.9854
3.8448
83
A
3067.9338
9.5784
84
A
3072.9258
42.0339
85
A
3075.5021
5.9856
86
A
3082.4343
22.2636
87
A
3099.8387
13.3829
88
A
3105.0508
21.2523
89
A
3121.0431
6.8268
90
A
3129.9785
48.6479
91
A
3143.1570
5.0997
92
A
3143.7477
52.3040
93
A
3156.5664
13.9220
94
A
3165.1949
8.1918
95
A
3166.8079
22.7559
96
A
3193.5235
7.2986
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT