WebMO Job Summary

420165: C19H20O4, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C19H20O4
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -1037.27197799 Hartree
ZPE 0.348439 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1036.901026 Hartree
Enthalpy -1036.900082 Hartree
Free Energy -1036.979422 Hartree
Cv 82.906 cal/mol-K
Entropy 166.985 cal/mol-K
Dipole Moment 4.3470 Debye
Server batch (431330)
CPU time 58167.7 sec

Geometry Sequence Energies

Step Energy  
0 -1037.21405628  
1 -1037.25789454  
2 -1037.27146893  
3 -1037.27194381  
4 -1037.27197545  
5 -1037.27197784  
6 -1037.27197799  
7 -1037.27197799  
8 -1037.27197799  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.29274 0.04312116484
b 0.05081 0.00169483917
c 0.04896 0.00163312981

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 12.7952 0.0276
2 A2 15.9547 0.0000
3 A1 23.9908 0.3205
4 A2 28.0801 0.0000
5 B1 59.6229 10.5747
6 A2 59.6549 0.0000
7 B1 80.6426 0.0930
8 B2 88.1453 3.0576
9 A2 88.9191 0.0000
10 B1 120.4344 3.1870
11 A2 129.9261 0.0000
12 A1 137.9063 0.0459
13 B1 143.1939 3.7212
14 A2 146.8708 0.0000
15 B1 146.8967 0.0076
16 A1 171.8889 0.5449
17 B2 212.4890 8.2462
18 A2 286.4247 0.0000
19 B1 289.4375 1.0539
20 A1 290.4267 0.1306
21 B2 305.1472 0.3588
22 A1 375.0146 1.5245
23 B2 413.6849 1.8801
24 B1 426.8428 0.0027
25 A2 426.8669 0.0000
26 B2 440.4542 0.0001
27 A1 463.2312 3.5577
28 A2 505.4546 0.0000
29 B1 506.3533 10.3263
30 B2 521.4398 0.0127
31 A1 539.5498 0.9735
32 A1 585.5597 1.1515
33 B2 597.9962 107.3889
34 A2 599.1888 0.0000
35 B1 599.4016 30.2153
36 B2 647.7326 6.5062
37 A1 649.4682 0.3388
38 A1 705.8972 2.1333
39 B2 714.0747 5.1249
40 A2 743.4442 0.0000
41 B1 743.8632 0.1608
42 B1 789.8790 4.8175
43 A2 821.8943 0.0000
44 B1 824.9017 0.0214
45 B2 844.7568 25.4115
46 A1 844.8125 5.2671
47 A2 845.5751 0.0000
48 B1 848.1815 102.2640
49 A2 908.6288 0.0000
50 B2 958.5734 124.7512
51 A1 958.8512 0.0175
52 A2 967.2323 0.0000
53 B1 967.2341 0.1285
54 B1 986.0793 2.6947
55 A2 986.2232 0.0000
56 B2 1025.3166 0.0642
57 A1 1025.5572 0.3723
58 B2 1030.5576 187.6989
59 A2 1047.3274 0.0000
60 B1 1047.3529 1.5345
61 A1 1062.7588 12.8458
62 B2 1064.8618 61.1659
63 A1 1092.7031 2.6331
64 B2 1092.7708 10.5079
65 A1 1108.8717 0.9211
66 B2 1141.5624 0.1857
67 A1 1141.9887 17.8435
68 B1 1167.7131 3.2520
69 B2 1191.9433 462.2812
70 A1 1193.8483 7.5076
71 A2 1232.2832 0.0000
72 B2 1267.9565 1382.9636
73 A1 1277.8253 14.4637
74 B2 1287.0056 0.4348
75 A1 1290.9851 0.3802
76 B2 1302.6430 28.2735
77 B1 1315.2799 0.3828
78 A2 1320.7424 0.0000
79 A1 1333.2458 6.9882
80 B2 1334.4329 65.2262
81 B2 1337.8945 86.2908
82 A1 1338.3643 0.5375
83 B2 1387.2033 116.4963
84 A1 1387.3821 14.9450
85 A1 1421.5921 3.2278
86 B2 1439.5679 51.2668
87 B2 1451.5115 18.1580
88 A1 1451.7434 0.2453
89 B2 1470.9103 7.5533
90 A1 1470.9181 18.4907
91 A2 1480.7469 0.0000
92 B1 1480.7485 21.0722
93 A1 1502.6846 1.3087
94 B2 1513.9619 56.5065
95 A1 1525.1944 6.5724
96 B2 1542.5521 93.9786
97 A1 1544.0170 2.7347
98 B2 1604.9322 3.1686
99 A1 1605.2435 2.9197
100 B2 1635.7660 599.9939
101 A1 1638.9313 65.3716
102 B2 1730.7948 62.3687
103 A1 1731.0026 355.2124
104 B2 2991.0992 20.9988
105 A1 2997.3213 32.9987
106 A2 3029.0701 0.0000
107 B1 3031.5820 38.2582
108 B2 3032.0533 0.0007
109 A1 3032.0541 6.3739
110 A1 3050.3399 12.9484
111 A2 3086.7848 0.0000
112 B1 3086.7861 15.0670
113 B1 3095.7811 26.3369
114 B2 3139.2335 23.7642
115 A1 3139.2451 2.9217
116 B2 3181.1657 10.8475
117 A1 3181.1796 0.0172
118 B2 3189.9893 0.3382
119 A1 3190.0074 0.0055
120 B2 3195.8201 0.7043
121 A1 3195.8312 9.5577
122 B2 3206.5274 21.9694
123 A1 3206.5802 0.6854
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL