WebMO Job Summary

409572: C20H19P triethylphosphonium ylide, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C20H19P
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -1115.11147453 Hartree
ZPE 0.326301 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1114.765921 Hartree
Enthalpy -1114.764977 Hartree
Free Energy -1114.834478 Hartree
Cv 74.813 cal/mol-K
Entropy 146.278 cal/mol-K
Dipole Moment 2.6826 Debye
Server class (411141)
CPU time 171984.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -1115.08914428  
1 -1115.10234177  
2 -1115.10663336  
3 -1115.10778925  
4 -1115.10860958  
5 -1115.10941669  
6 -1115.11004200  
7 -1115.10977111  
8 -1115.11076869  
9 -1115.11049985  
10 -1115.11099770  
11 -1115.11026216  
12 -1115.11131123  
13 -1115.11141584  
14 -1115.11142262  
15 -1115.11146157  
16 -1115.11147169  
17 -1115.11147204  
18 -1115.11147385  
19 -1115.11147453  
20 -1115.11147454  
21 -1115.11147453  
22 -1115.11147453  
23 -1115.11147453  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.29732 0.00991752768
b 0.28655 0.00955827915
c 0.20022 0.00667862031

Partial Charges

Atom Symbol Charge
1 P 1.580751  
2 C 0.179854  
3 C -0.161337  
4 C -0.318369  
5 C -0.033894  
6 C -0.183479  
7 C -0.298998  
8 H 0.136386  
9 H 0.086465  
10 H 0.087287  
11 H 0.087960  
12 H 0.142893  
13 C 1.100313  
14 C -0.562630  
15 C -0.318082  
16 C -0.082810  
17 C -0.297354  
18 C -0.544892  
19 H 0.132491  
20 H 0.085720  
21 H 0.086126  
22 H 0.086583  
23 H 0.127155  
24 C 0.928692  
25 C -0.511239  
26 C -0.276739  
27 C -0.072093  
28 C -0.384530  
29 C -0.431026  
30 H 0.136136  
31 H 0.087238  
32 H 0.086349  
33 H 0.086314  
34 H 0.129302  
35 C -0.598207  
36 C -0.746241  
37 H 0.115758  
38 H 0.110087  
39 H 0.126575  
40 H 0.095484  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 28.5762 0.0256
2 A 31.1745 0.0117
3 A 44.7497 0.1531
4 A 54.0113 0.1568
5 A 63.8311 0.2151
6 A 68.9527 0.2926
7 A 80.0234 0.5844
8 A 113.5719 0.9261
9 A 144.5415 0.7421
10 A 188.7153 2.6399
11 A 190.3140 1.0381
12 A 211.4972 3.9787
13 A 234.6539 0.2687
14 A 240.5026 0.8554
15 A 263.3263 5.4583
16 A 272.9698 1.4213
17 A 321.0343 1.2579
18 A 379.2201 2.9174
19 A 406.3070 0.2621
20 A 412.3188 0.1039
21 A 414.5138 1.4741
22 A 438.6855 16.4836
23 A 463.0279 1.2511
24 A 475.7918 87.9568
25 A 510.8749 55.2853
26 A 522.8832 7.4101
27 A 555.7519 80.0337
28 A 634.1112 0.1201
29 A 635.0504 0.2209
30 A 635.6356 0.1634
31 A 684.4926 3.2027
32 A 707.6284 32.3187
33 A 711.2287 31.2769
34 A 711.8820 34.3487
35 A 716.9997 24.1215
36 A 722.0811 39.0170
37 A 761.6817 13.9467
38 A 763.1762 25.6087
39 A 766.1443 26.6139
40 A 827.4134 63.5282
41 A 860.8231 0.5560
42 A 867.7240 0.2011
43 A 871.0772 0.0346
44 A 937.6606 0.3886
45 A 944.7274 0.3734
46 A 953.0372 0.1458
47 A 987.7512 0.8023
48 A 995.4674 0.0265
49 A 1001.2208 0.0058
50 A 1004.9545 0.2497
51 A 1009.3804 0.0232
52 A 1013.9022 0.0833
53 A 1017.4190 3.6653
54 A 1018.3124 3.1829
55 A 1018.8293 0.5621
56 A 1027.0779 13.8807
57 A 1045.8242 1.1546
58 A 1048.4559 3.4762
59 A 1049.0355 2.4265
60 A 1055.3474 4.3966
61 A 1089.9038 39.7752
62 A 1097.5084 7.4238
63 A 1099.9761 2.4854
64 A 1101.2386 0.3636
65 A 1110.2172 20.7589
66 A 1115.4765 60.2371
67 A 1122.6440 30.5890
68 A 1182.7952 0.0711
69 A 1184.3780 0.2834
70 A 1185.0931 0.4752
71 A 1204.0491 5.3233
72 A 1207.8558 7.6449
73 A 1212.8033 2.7039
74 A 1303.3747 0.8674
75 A 1308.9499 5.2864
76 A 1311.3257 3.7488
77 A 1322.8115 12.4482
78 A 1352.0347 2.7580
79 A 1354.1358 4.1382
80 A 1361.4256 1.9587
81 A 1417.2743 8.9038
82 A 1467.7825 15.6990
83 A 1470.4887 3.1104
84 A 1471.6119 25.1759
85 A 1484.0151 3.6904
86 A 1509.2189 3.6442
87 A 1515.6930 2.3831
88 A 1517.9892 9.3159
89 A 1522.7155 5.6108
90 A 1609.9829 0.2631
91 A 1611.0709 0.1122
92 A 1611.7070 0.9992
93 A 1623.9238 0.2083
94 A 1627.2110 0.4317
95 A 1627.7610 0.0877
96 A 2949.5486 128.9656
97 A 3018.0558 44.4964
98 A 3054.1451 29.1715
99 A 3146.8759 9.0846
100 A 3149.8061 1.1982
101 A 3157.1986 2.1756
102 A 3159.8115 0.2744
103 A 3160.3119 0.1329
104 A 3166.3021 1.6668
105 A 3167.9371 3.8024
106 A 3170.5842 10.9863
107 A 3173.6921 24.9750
108 A 3176.8082 10.0535
109 A 3181.4093 13.6992
110 A 3183.4026 7.5879
111 A 3183.5407 33.9620
112 A 3188.7148 15.4064
113 A 3189.4289 14.6529
114 A 3198.3435 6.8643
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY