WebMO Job Summary

385086: C19H18O3 double-aldol condensation product, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C19H18O3
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -960.77511259 Hartree
ZPE 0.321589 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -960.432837 Hartree
Enthalpy -960.431893 Hartree
Free Energy -960.505827 Hartree
Cv 77.485 cal/mol-K
Entropy 155.607 cal/mol-K
Dipole Moment 1.5927 Debye
Server class (386669)
CPU time 31784.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -960.704826673  
1 -960.752160979  
2 -960.773037252  
3 -960.775042947  
4 -960.775105052  
5 -960.775112151  
6 -960.775112590  
7 -960.775112590  
8 -960.775112590  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.29052 0.04304711361
b 0.05970 0.00199137765
c 0.05710 0.00190465098

Partial Charges

Atom Symbol Charge
1 C -0.161298  
2 O -0.442798  
3 C 0.269412  
4 C -0.130523  
5 C -0.203578  
6 C 0.739188  
7 C -0.501796  
8 C -0.286883  
9 H 0.092163  
10 H 0.085149  
11 C -0.024557  
12 C -0.011767  
13 C 0.101630  
14 C -0.011767  
15 C -0.024557  
16 C 0.739188  
17 C -0.203578  
18 C -0.130523  
19 C 0.269412  
20 C -0.286883  
21 C -0.501796  
22 H 0.085149  
23 H 0.092163  
24 O -0.442798  
25 C -0.161298  
26 H 0.139342  
27 H 0.135560  
28 H 0.135560  
29 H 0.088233  
30 H 0.092335  
31 H 0.125433  
32 H 0.069525  
33 O -0.519030  
34 H 0.069525  
35 H 0.125433  
36 H 0.092335  
37 H 0.088233  
38 H 0.139342  
39 H 0.135560  
40 H 0.135560  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B1 14.2430 1.7599
2 A2 20.3414 0.0000
3 A1 26.9329 0.7015
4 A2 45.1737 0.0000
5 B1 62.7672 0.0043
6 B1 78.5426 2.6870
7 B2 88.7974 0.8188
8 A2 101.0736 0.0000
9 B1 105.6836 8.0687
10 A1 152.0928 0.0172
11 A2 181.4849 0.0000
12 A1 189.2514 0.0015
13 A2 191.9446 0.0000
14 B1 193.8281 0.3823
15 B2 241.9317 0.8117
16 A2 246.9563 0.0000
17 B1 248.4399 0.4817
18 B2 258.7495 1.1031
19 A1 294.4035 5.4309
20 B1 374.9232 3.3153
21 A2 377.4508 0.0000
22 B2 410.5882 46.7732
23 B1 428.2924 0.3469
24 A2 428.5283 0.0000
25 A1 452.7086 1.4115
26 B2 454.2514 4.2325
27 B1 520.9020 31.3572
28 A1 523.6518 0.0383
29 A2 528.3109 0.0000
30 B2 556.4000 113.1460
31 A1 570.3837 10.1150
32 B2 652.8692 9.5520
33 A1 654.3262 0.0490
34 B1 688.4949 2.6273
35 B2 699.9629 3.9217
36 A2 734.5792 0.0000
37 B1 756.3851 0.7899
38 A1 769.2969 12.3902
39 B2 804.4777 4.2361
40 A2 811.7534 0.0000
41 B1 814.6946 9.8596
42 A2 835.0684 0.0000
43 B1 846.9877 104.8989
44 A1 857.5525 0.5234
45 A2 867.4152 0.0000
46 B2 880.0791 20.9623
47 B1 904.3050 11.7070
48 A2 949.7923 0.0000
49 B1 950.5265 1.1227
50 A2 970.9827 0.0000
51 B1 971.1813 1.7673
52 A1 981.7888 0.1482
53 A2 1016.8651 0.0000
54 B2 1025.2726 0.3839
55 A1 1025.4342 0.0573
56 B1 1025.5753 50.5429
57 B2 1054.6097 100.0770
58 A1 1055.3332 16.2869
59 B2 1101.3746 1035.4968
60 B2 1137.3310 37.3117
61 A1 1137.8867 17.1622
62 A2 1170.4086 0.0000
63 B1 1170.4088 1.8027
64 B2 1196.1265 363.5377
65 A1 1198.1546 6.9140
66 A1 1205.5232 1.4988
67 B2 1205.6074 1.3573
68 B2 1230.9650 13.1011
69 A1 1233.6691 0.0193
70 A1 1277.1928 24.4354
71 B2 1279.6640 756.2649
72 A1 1301.5303 3.8073
73 B2 1316.0930 315.9405
74 B2 1330.5979 19.5374
75 A1 1338.4783 6.5450
76 B2 1342.8525 57.2739
77 A1 1348.9252 0.8182
78 A1 1358.1285 5.5626
79 B2 1375.5143 83.2903
80 A1 1457.2624 12.7547
81 B2 1457.2763 188.1448
82 B2 1475.7675 23.3188
83 A1 1475.8339 5.9326
84 A2 1494.4975 0.0000
85 B1 1494.4991 18.6702
86 B2 1504.2468 75.8725
87 A1 1504.3414 3.6952
88 B2 1545.6403 396.6450
89 A1 1546.1241 20.0567
90 A1 1595.8810 124.4975
91 B2 1598.8541 274.6921
92 A1 1610.9754 72.8214
93 B2 1636.1649 1274.2263
94 A1 1647.8885 1.8091
95 B2 1659.8432 251.4478
96 A1 1717.8536 57.2057
97 B2 3010.4281 143.2202
98 A1 3010.5453 15.6964
99 A2 3069.7548 0.0000
100 B1 3069.7607 61.7775
101 B2 3134.7870 32.1767
102 A1 3134.8023 11.8983
103 B2 3138.5898 1.2487
104 A1 3139.4342 0.1161
105 B2 3153.0808 4.4558
106 A1 3162.9346 11.6038
107 B2 3166.7550 1.7893
108 A1 3166.8147 13.7789
109 B2 3176.4235 7.3816
110 A1 3176.9593 3.1436
111 B2 3192.1530 1.3400
112 A1 3192.2764 13.8650
113 B2 3205.8599 25.4961
114 A1 3205.9060 1.2649
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER