WebMO Job Summary

93710: C29H27O3P Wittig lab cis-oxaphosphetane, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C29H27O3P
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1688.33660108 Hartree
ZPE 0.487930 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1687.819017 Hartree
Enthalpy -1687.818072 Hartree
Free Energy -1687.912193 Hartree
Cv 114.652 cal/mol-K
Entropy 198.093 cal/mol-K
Dipole Moment 3.4257 Debye
Server class (94470)
CPU time 44028.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -1688.16961667  
1 -1688.25247380  
2 -1688.30680350  
3 -1688.31306633  
4 -1688.31491093  
5 -1688.31776134  
6 -1688.31835408  
7 -1688.32085248  
8 -1688.32336989  
9 -1688.32684365  
10 -1688.33152983  
11 -1688.33406360  
12 -1688.33560995  
13 -1688.33612330  
14 -1688.33643000  
15 -1688.33652862  
16 -1688.33656029  
17 -1688.33657981  
18 -1688.33659000  
19 -1688.33659461  
20 -1688.33659869  
21 -1688.33660019  
22 -1688.33660074  
23 -1688.33660101  
24 -1688.33660108  
25 -1688.33660108  
26 -1688.33660108  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.14867 0.00495909740
b 0.11476 0.00382798156
c 0.09608 0.00320488383

Partial Charges

Atom Symbol Charge
1 P 0.951859  
2 O -0.575738  
3 C 0.087428  
4 C -0.489709  
5 C 0.664651  
6 O -0.503044  
7 O -0.486660  
8 C -0.025635  
9 C -0.460949  
10 H 0.151678  
11 H 0.157157  
12 H 0.148365  
13 H 0.154534  
14 H 0.159061  
15 H 0.158303  
16 C 0.151759  
17 C -0.161210  
18 C -0.132265  
19 C -0.126425  
20 C -0.130874  
21 C -0.175309  
22 H 0.142533  
23 H 0.123124  
24 H 0.122478  
25 H 0.123763  
26 H 0.118314  
27 H 0.152943  
28 C -0.078271  
29 C -0.135642  
30 C -0.122411  
31 C -0.129121  
32 C -0.130839  
33 C -0.176320  
34 H 0.143403  
35 H 0.131844  
36 H 0.133549  
37 H 0.138870  
38 H 0.161608  
39 C -0.144446  
40 C -0.174511  
41 C -0.121575  
42 C -0.133232  
43 C -0.123269  
44 C -0.155478  
45 H 0.138422  
46 H 0.127568  
47 H 0.128792  
48 H 0.127923  
49 H 0.155841  
50 C -0.082898  
51 C -0.166631  
52 C -0.125648  
53 C -0.125694  
54 C -0.133187  
55 C -0.186012  
56 H 0.180745  
57 H 0.137733  
58 H 0.137594  
59 H 0.138414  
60 H 0.162745  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 16.33 (17.0089) 0.0757
2 A 26.07 (27.1547) 0.1041
3 A 30.57 (31.8395) 0.0980
4 A 34.64 (36.0805) 0.0635
5 A 35.39 (36.8664) 0.1031
6 A 41.10 (42.8175) 0.0317
7 A 49.37 (51.4272) 0.1045
8 A 53.75 (55.9942) 0.0406
9 A 59.37 (61.8388) 0.2209
10 A 64.91 (67.6175) 0.0307
11 A 70.62 (73.5653) 0.1884
12 A 87.49 (91.1359) 0.2318
13 A 101.73 (105.9692) 1.0737
14 A 111.26 (115.8933) 0.5424
15 A 120.44 (125.4573) 0.5564
16 A 136.81 (142.5081) 7.8971
17 A 154.08 (160.5021) 13.1920
18 A 187.42 (195.2264) 4.3245
19 A 199.49 (207.7977) 1.8238
20 A 208.53 (217.2207) 0.1513
21 A 214.93 (223.8836) 1.4100
22 A 220.05 (229.2209) 6.9819
23 A 231.36 (240.9955) 0.4372
24 A 243.75 (253.9045) 0.4319
25 A 253.73 (264.2969) 0.7622
26 A 259.96 (270.7943) 6.6989
27 A 269.86 (281.1025) 0.9864
28 A 302.86 (315.4768) 4.2630
29 A 332.64 (346.4974) 57.0163
30 A 364.84 (380.0460) 13.6952
31 A 385.03 (401.0686) 76.0396
32 A 389.61 (405.8461) 15.2392
33 A 394.30 (410.7272) 0.3460
34 A 398.89 (415.5075) 0.5392
35 A 404.43 (421.2775) 0.2737
36 A 420.60 (438.1270) 36.5194
37 A 438.28 (456.5401) 8.6817
38 A 444.03 (462.5342) 42.8480
39 A 478.15 (498.0739) 12.7031
40 A 496.36 (517.0395) 52.6487
41 A 520.32 (542.0002) 32.0964
42 A 522.82 (544.5996) 50.5139
43 A 582.75 (607.0348) 7.1719
44 A 605.77 (631.0058) 0.4226
45 A 607.00 (632.2906) 0.3953
46 A 608.08 (633.4166) 0.8519
47 A 609.04 (634.4136) 0.0974
48 A 643.41 (670.2189) 13.8908
49 A 659.73 (687.2193) 33.7973
50 A 676.62 (704.8135) 3.4233
51 A 680.50 (708.8588) 38.6304
52 A 681.37 (709.7589) 16.0445
53 A 684.11 (712.6148) 10.1712
54 A 686.29 (714.8875) 22.3463
55 A 689.25 (717.9695) 30.8343
56 A 718.28 (748.2084) 50.6272
57 A 726.36 (756.6298) 48.3872
58 A 733.28 (763.8355) 53.5546
59 A 737.44 (768.1671) 9.5370
60 A 745.59 (776.6547) 36.9086
61 A 752.76 (784.1238) 54.4152
62 A 786.17 (818.9228) 0.4096
63 A 796.92 (830.1255) 30.7466
64 A 807.15 (840.7795) 62.2287
65 A 825.39 (859.7864) 0.1963
66 A 826.78 (861.2253) 0.1661
67 A 832.46 (867.1477) 0.0213
68 A 840.70 (875.7250) 1.3484
69 A 867.11 (903.2393) 14.2692
70 A 890.94 (928.0620) 0.5543
71 A 894.32 (931.5804) 0.4389
72 A 901.52 (939.0852) 1.3520
73 A 914.76 (952.8790) 33.1663
74 A 919.36 (957.6695) 1.3310
75 A 927.92 (966.5826) 0.5971
76 A 932.73 (971.5897) 0.2461
77 A 941.56 (980.7896) 1.6660
78 A 944.01 (983.3475) 60.1336
79 A 952.45 (992.1368) 5.9108
80 A 956.09 (995.9233) 7.1530
81 A 958.18 (998.1082) 1.2331
82 A 962.14 (1002.2276) 1.7157
83 A 972.58 (1013.1008) 7.5426
84 A 974.27 (1014.8634) 6.0524
85 A 976.09 (1016.7572) 1.8436
86 A 977.42 (1018.1452) 0.4918
87 A 978.06 (1018.8154) 15.3714
88 A 1001.90 (1043.6427) 97.9213
89 A 1008.51 (1050.5355) 11.4537
90 A 1011.45 (1053.5946) 3.3222
91 A 1011.56 (1053.7035) 5.4673
92 A 1013.21 (1055.4301) 8.8111
93 A 1018.68 (1061.1229) 0.8285
94 A 1060.00 (1104.1624) 31.6492
95 A 1063.04 (1107.3326) 51.7692
96 A 1066.57 (1111.0111) 3.2517
97 A 1067.67 (1112.1543) 2.0466
98 A 1069.41 (1113.9698) 2.4075
99 A 1073.21 (1117.9270) 19.5612
100 A 1075.64 (1120.4572) 13.9164
101 A 1081.47 (1126.5333) 70.1454
102 A 1100.88 (1146.7485) 4.6289
103 A 1126.96 (1173.9161) 420.8437
104 A 1144.10 (1191.7729) 0.0360
105 A 1146.15 (1193.9016) 0.2105
106 A 1146.38 (1194.1481) 5.0665
107 A 1147.94 (1195.7659) 0.5192
108 A 1149.04 (1196.9211) 0.1079
109 A 1163.41 (1211.8886) 2.6360
110 A 1175.29 (1224.2579) 4.9362
111 A 1176.26 (1225.2666) 5.5473
112 A 1180.91 (1230.1130) 6.0845
113 A 1196.12 (1245.9619) 10.1575
114 A 1253.35 (1305.5754) 0.1599
115 A 1255.93 (1308.2619) 4.7748
116 A 1273.17 (1326.2141) 4.8623
117 A 1274.47 (1327.5698) 5.7802
118 A 1282.60 (1336.0386) 1.8164
119 A 1292.62 (1346.4767) 24.1707
120 A 1310.90 (1365.5169) 0.4596
121 A 1311.40 (1366.0373) 0.2830
122 A 1316.92 (1371.7933) 0.6951
123 A 1321.12 (1376.1654) 1.6822
124 A 1326.69 (1381.9694) 51.5165
125 A 1345.45 (1401.5063) 36.5512
126 A 1372.05 (1429.2232) 56.5812
127 A 1392.67 (1450.7017) 9.9356
128 A 1420.34 (1479.5160) 14.0472
129 A 1421.00 (1480.2125) 13.5084
130 A 1424.13 (1483.4738) 16.3498
131 A 1436.83 (1496.7020) 8.9277
132 A 1456.80 (1517.4999) 4.4113
133 A 1466.00 (1527.0863) 1.1724
134 A 1471.49 (1532.8069) 6.0654
135 A 1472.80 (1534.1681) 6.5187
136 A 1474.35 (1535.7805) 6.5376
137 A 1484.73 (1546.5953) 10.3983
138 A 1485.33 (1547.2216) 3.7767
139 A 1565.70 (1630.9340) 1.4239
140 A 1566.08 (1631.3308) 0.6014
141 A 1567.72 (1633.0443) 0.5666
142 A 1578.93 (1644.7158) 1.0171
143 A 1580.49 (1646.3479) 0.1171
144 A 1582.65 (1648.5962) 0.8474
145 A 1583.04 (1649.0049) 0.4296
146 A 1600.20 (1666.8760) 8.2848
147 A 1719.80 (1791.4616) 216.3826
148 A 2910.97 (3032.2628) 31.5621
149 A 2934.06 (3056.3107) 19.7022
150 A 2947.60 (3070.4217) 16.2453
151 A 2982.39 (3106.6597) 2.8031
152 A 3001.27 (3126.3244) 33.4198
153 A 3009.68 (3135.0844) 40.4433
154 A 3034.65 (3161.0933) 9.7035
155 A 3043.61 (3170.4235) 8.8439
156 A 3049.74 (3176.8077) 0.6784
157 A 3052.62 (3179.8150) 0.9617
158 A 3055.52 (3182.8360) 1.2815
159 A 3057.14 (3184.5260) 0.1988
160 A 3058.59 (3186.0308) 12.8102
161 A 3063.10 (3190.7242) 32.3225
162 A 3066.49 (3194.2609) 8.2615
163 A 3067.38 (3195.1838) 18.8202
164 A 3070.04 (3197.9601) 31.4813
165 A 3075.83 (3203.9942) 44.8440
166 A 3076.80 (3205.0033) 24.2906
167 A 3077.91 (3206.1596) 26.9598
168 A 3078.81 (3207.0960) 23.1937
169 A 3085.61 (3214.1797) 2.5618
170 A 3087.80 (3216.4589) 16.9445
171 A 3090.45 (3219.2145) 11.1016
172 A 3092.11 (3220.9466) 6.6295
173 A 3101.25 (3230.4671) 7.2413
174 A 3113.82 (3243.5614) 5.2448
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS)