WebMO Job Summary
262045: C19H18O trans cis dialdol product C1, 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
Method
B3LYP
Stoichiometry
C
19
H
18
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-810.303565059 Hartree
ZPE
0.311710 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-809.972723 Hartree
Enthalpy
-809.971779 Hartree
Free Energy
-810.045173 Hartree
C
v
70.834 cal/mol-K
Entropy
154.472 cal/mol-K
Dipole Moment
1.9723 Debye
Server
class (262990)
CPU time
90802 sec
Geometry Sequence Energies
Step
Energy (au)
0
-810.230471496
1
-810.274089146
2
-810.299893645
3
-810.303239428
4
-810.303494206
5
-810.302380953
6
-810.303418654
7
-810.303450920
8
-810.303508416
9
-810.303529565
10
-810.303534549
11
-810.303536106
12
-810.303538348
13
-810.303541953
14
-810.303549609
15
-810.303554066
16
-810.303555076
17
-810.303563905
18
-810.303564692
19
-810.303564896
20
-810.303565015
21
-810.303565050
22
-810.303565057
23
-810.303565059
24
-810.303565059
25
-810.303565059
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.60887
0.05366612658
b
0.08730
0.00291201455
c
0.08289
0.00276491279
Partial Charges
Atom
Symbol
Charge
1
C
-0.434852
2
C
0.623249
3
C
-0.578714
4
C
0.041549
5
C
1.025295
6
C
-0.773413
7
C
-0.083897
8
H
0.081003
9
H
0.170324
10
C
-0.330297
11
C
-0.246308
12
C
0.438634
13
C
-0.100673
14
C
-0.160143
15
C
0.530432
16
C
-0.093256
17
C
-0.571832
18
C
0.599492
19
C
-0.386551
20
C
-0.394073
21
H
0.083675
22
H
0.082488
23
C
-0.509499
24
H
0.138371
25
H
0.118429
26
H
0.138436
27
H
0.081620
28
H
0.091716
29
H
0.127218
30
H
0.074297
31
O
-0.497623
32
H
0.076796
33
H
0.084523
34
H
0.082530
35
H
0.079085
36
H
0.143700
37
H
0.119582
38
H
0.128690
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
10.3276
1.2322
2
A
18.0624
0.0062
3
A
20.7811
0.0811
4
A
22.9276
0.3943
5
A
41.4161
0.3431
6
A
42.8872
0.8056
7
A
69.5312
1.2168
8
A
96.0140
1.4999
9
A
108.5653
0.7455
10
A
140.5417
0.5040
11
A
185.8163
0.0777
12
A
189.4216
1.3215
13
A
205.0530
0.6356
14
A
267.1304
0.0023
15
A
276.6826
3.9273
16
A
342.5610
1.0736
17
A
347.5745
0.2353
18
A
357.1513
0.4269
19
A
395.2251
0.8274
20
A
416.5090
0.0236
21
A
417.9822
25.6893
22
A
429.5460
1.6722
23
A
499.1063
1.1757
24
A
501.7528
0.3308
25
A
517.3469
38.1682
26
A
532.7361
23.4319
27
A
583.1485
0.5417
28
A
657.9747
0.3341
29
A
663.0430
3.1562
30
A
690.8913
0.0661
31
A
711.4979
3.7672
32
A
722.7248
2.1389
33
A
750.3110
0.9520
34
A
758.6486
23.6707
35
A
788.5928
7.8377
36
A
814.6533
2.6586
37
A
833.3495
13.7522
38
A
837.0271
5.2771
39
A
842.1651
1.5499
40
A
847.6574
44.0325
41
A
868.5198
22.0965
42
A
877.9037
0.2384
43
A
900.1960
16.4252
44
A
962.9556
0.0791
45
A
964.3582
0.3783
46
A
965.5145
1.2778
47
A
976.4638
0.0012
48
A
1007.3910
13.5280
49
A
1009.3196
1.1576
50
A
1015.9379
6.6497
51
A
1022.2836
7.9621
52
A
1025.2529
13.0685
53
A
1038.0309
6.2897
54
A
1040.8127
5.2038
55
A
1061.4387
30.3471
56
A
1063.1866
3.6751
57
A
1095.1215
624.2203
58
A
1142.1665
9.1843
59
A
1148.7732
15.2369
60
A
1198.4943
7.3990
61
A
1206.6059
30.9816
62
A
1221.9756
35.0709
63
A
1231.7747
3.3573
64
A
1233.8392
9.0312
65
A
1235.5734
0.5986
66
A
1295.8708
4.5491
67
A
1304.1859
35.5278
68
A
1336.4701
28.2439
69
A
1343.3567
0.4598
70
A
1347.0947
2.6999
71
A
1356.1220
105.2232
72
A
1378.4779
52.9125
73
A
1414.3633
0.8728
74
A
1416.1923
0.1632
75
A
1444.6378
44.3947
76
A
1445.6466
2.5329
77
A
1484.8762
31.9847
78
A
1485.7309
6.8846
79
A
1488.7746
9.7577
80
A
1493.8451
21.6310
81
A
1494.9171
37.4672
82
A
1543.9964
14.8169
83
A
1547.7854
29.6751
84
A
1575.6465
158.7555
85
A
1596.4093
67.0309
86
A
1607.6661
52.8198
87
A
1633.7560
1047.7942
88
A
1649.4757
15.2605
89
A
1652.8471
124.7403
90
A
1710.6217
48.3403
91
A
3020.1778
32.5301
92
A
3023.0353
36.1978
93
A
3068.3129
13.0323
94
A
3071.5488
18.4083
95
A
3099.7655
15.7842
96
A
3101.5820
17.4722
97
A
3108.6241
7.0720
98
A
3140.5159
0.9214
99
A
3144.0607
6.9336
100
A
3151.4294
11.1890
101
A
3153.6461
21.2346
102
A
3155.3707
15.5212
103
A
3156.8401
12.2424
104
A
3168.2711
27.3113
105
A
3168.6485
8.4922
106
A
3173.2541
18.8414
107
A
3182.7773
12.9774
108
A
3220.0010
68.8759
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE.