WebMO Job Summary
513763: c-t pseudoionone C13H20O, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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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
-582.620569023 Hartree
ZPE
0.299024 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-582.304189 Hartree
Enthalpy
-582.303244 Hartree
Free Energy
-582.369278 Hartree
C
v
61.471 cal/mol-K
Entropy
138.980 cal/mol-K
Dipole Moment
3.4123 Debye
Server
batch (526803)
CPU time
8936.2 sec
Geometry Sequence Energies
Step
Energy
0
-582.618476526
1
-582.619886716
2
-582.620192627
3
-582.619934524
4
-582.620406889
5
-582.620530879
6
-582.620561012
7
-582.620566216
8
-582.620567809
9
-582.620568822
10
-582.620568979
11
-582.620569023
12
-582.620569023
13
-582.620569023
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.00626
0.03356522064
b
0.23281
0.00776570570
c
0.19456
0.00648982304
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
17.9446
0.1855
2
A
27.3542
0.2271
3
A
42.4156
4.3831
4
A
49.0594
0.5550
5
A
84.4019
0.0449
6
A
96.4550
0.0538
7
A
107.3762
1.4345
8
A
111.6511
0.1451
9
A
149.9298
0.0775
10
A
161.7608
0.1326
11
A
180.8336
0.7117
12
A
202.1959
0.3398
13
A
206.2762
0.7007
14
A
264.2975
2.7163
15
A
282.2049
0.5427
16
A
301.3962
0.5834
17
A
332.1587
0.6640
18
A
337.1587
2.0612
19
A
401.0070
0.8853
20
A
408.4876
0.2870
21
A
446.2217
3.7961
22
A
486.6324
3.9364
23
A
511.1599
0.3328
24
A
539.2248
30.2836
25
A
581.4930
1.2655
26
A
605.6287
7.3231
27
A
630.9093
10.2343
28
A
764.2824
1.0599
29
A
806.5624
0.4975
30
A
839.2623
4.2125
31
A
854.7685
0.7981
32
A
874.9583
4.3868
33
A
920.6227
12.8194
34
A
928.7397
2.3970
35
A
969.2135
91.5363
36
A
974.0717
0.4545
37
A
997.5357
0.3026
38
A
1001.3530
7.2865
39
A
1026.4473
1.0403
40
A
1031.5759
1.7064
41
A
1034.1222
23.1488
42
A
1057.7466
0.1147
43
A
1076.6142
5.4872
44
A
1081.7894
0.3757
45
A
1118.3651
0.6297
46
A
1129.4938
25.2632
47
A
1150.7258
2.2326
48
A
1191.0414
101.2782
49
A
1209.0285
9.2692
50
A
1244.4568
15.7828
51
A
1261.9089
9.9226
52
A
1294.9657
1.7555
53
A
1315.9620
135.1147
54
A
1329.9425
13.1700
55
A
1351.2024
4.0399
56
A
1369.3709
3.8220
57
A
1404.0563
14.7236
58
A
1406.5263
5.5784
59
A
1413.8032
142.9836
60
A
1439.8243
5.8640
61
A
1441.1987
5.4453
62
A
1450.8929
1.1451
63
A
1495.4981
12.6946
64
A
1502.1411
0.7697
65
A
1504.2459
7.4425
66
A
1505.7265
5.7477
67
A
1508.0218
3.6381
68
A
1516.0916
1.1770
69
A
1520.6064
12.7689
70
A
1523.2984
3.5073
71
A
1529.0754
3.2707
72
A
1536.4980
10.5319
73
A
1655.3658
286.5632
74
A
1689.5258
143.7147
75
A
1753.3005
3.2216
76
A
1776.4028
90.6607
77
A
3023.6159
27.6814
78
A
3028.5854
33.0438
79
A
3031.2650
42.1557
80
A
3033.7431
22.8090
81
A
3043.9929
3.9444
82
A
3050.2967
44.2200
83
A
3067.3700
9.1855
84
A
3072.2275
40.7167
85
A
3073.4831
23.7469
86
A
3089.4664
2.9890
87
A
3099.8604
13.3548
88
A
3106.9450
27.8757
89
A
3122.4771
9.0121
90
A
3127.4277
21.0336
91
A
3132.4058
37.7587
92
A
3142.6935
37.1585
93
A
3145.4705
20.6855
94
A
3165.1902
8.4925
95
A
3166.7903
22.8861
96
A
3189.2613
7.1799
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880