WebMO Job Summary

408798: C28H26BrOP E isomer oxaphosphetane conf 2, 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 C28H26BrOP
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -4073.66805863 Hartree
ZPE 0.459035 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -4073.180812 Hartree
Enthalpy -4073.179868 Hartree
Free Energy -4073.270608 Hartree
Cv 110.788 cal/mol-K
Entropy 190.977 cal/mol-K
Dipole Moment 3.6699 Debye
Server class (410368)
CPU time 954407 sec

Geometry Sequence Energies

Step Energy (au)  
0 -4073.66756110  
1 -4073.66799757  
2 -4073.66802206  
3 -4073.66803823  
4 -4073.66805690  
5 -4073.66805769  
6 -4073.66805822  
7 -4073.66805846  
8 -4073.66805866  
9 -4073.66805881  
10 -4073.66805887  
11 -4073.66805883  
12 -4073.66805876  
13 -4073.66805869  
14 -4073.66805863  
15 -4073.66805863  
16 -4073.66805863  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.16703 0.00557152108
b 0.08130 0.00271187609
c 0.07609 0.00253808920

Partial Charges

Atom Symbol Charge
1 P 0.710130  
2 O -0.239727  
3 C 0.381309  
4 C 0.012338  
5 C -0.574968  
6 H 0.121804  
7 H 0.145272  
8 H 0.130444  
9 H 0.136969  
10 C -0.648542  
11 H 0.150350  
12 H 0.141712  
13 H 0.141041  
14 C 0.464818  
15 C -0.529585  
16 C -0.191423  
17 C -0.388911  
18 C 0.457193  
19 C -0.269946  
20 H 0.141465  
21 Br -0.065514  
22 H 0.114074  
23 H 0.087533  
24 H 0.092280  
25 C 1.010908  
26 C -0.474838  
27 C -0.525011  
28 C -0.073658  
29 C -0.373548  
30 C -0.322043  
31 H 0.124516  
32 H 0.085395  
33 H 0.086327  
34 H 0.087919  
35 H 0.140770  
36 C 0.696588  
37 C -0.279228  
38 C -0.537632  
39 C -0.066393  
40 C -0.260575  
41 C -0.313689  
42 H 0.111525  
43 H 0.080253  
44 H 0.081080  
45 H 0.082369  
46 H 0.114630  
47 C 0.424275  
48 C -0.156068  
49 C -0.121907  
50 C 0.041681  
51 C -0.375077  
52 C -0.314888  
53 H 0.112238  
54 H 0.084991  
55 H 0.086556  
56 H 0.088220  
57 H 0.134196  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 8.5152 0.0488
2 A 22.6306 0.1236
3 A 25.5671 0.0099
4 A 35.0519 0.0883
5 A 45.0305 0.0228
6 A 53.8105 0.0235
7 A 64.2635 0.0553
8 A 67.3677 0.0449
9 A 83.1240 0.2383
10 A 95.4968 0.0047
11 A 97.3347 0.1007
12 A 126.8959 0.0632
13 A 143.2348 0.0162
14 A 165.9186 0.1264
15 A 189.5756 0.4332
16 A 202.3024 0.3434
17 A 208.2840 0.3737
18 A 214.1572 0.4151
19 A 222.7102 0.0284
20 A 230.9724 0.4474
21 A 235.6258 0.4603
22 A 249.3177 0.4093
23 A 253.9542 0.2642
24 A 265.8994 0.1423
25 A 278.6632 0.3543
26 A 298.3667 0.4065
27 A 303.0260 0.7925
28 A 321.7596 0.9030
29 A 370.0101 1.4592
30 A 387.6603 12.2354
31 A 400.5355 2.1639
32 A 407.3989 0.0248
33 A 409.0606 0.0811
34 A 416.8880 0.6504
35 A 447.2351 8.6727
36 A 456.3694 4.4018
37 A 481.5865 0.4541
38 A 502.7262 33.7304
39 A 523.5366 3.3673
40 A 537.8876 72.8377
41 A 567.2050 95.5302
42 A 585.3461 12.2195
43 A 613.2813 18.8937
44 A 634.3097 0.9545
45 A 634.9796 7.4762
46 A 636.3249 0.6647
47 A 651.5450 41.1612
48 A 672.6721 18.5574
49 A 685.1284 28.5015
50 A 705.6790 24.4342
51 A 709.6957 19.7250
52 A 713.7695 6.3411
53 A 715.1729 48.1510
54 A 717.3065 119.5435
55 A 717.9355 7.6878
56 A 749.7870 200.2582
57 A 759.8061 32.1006
58 A 768.9499 16.4851
59 A 772.1261 10.2085
60 A 776.3070 6.6686
61 A 799.4594 22.3352
62 A 860.7956 0.4862
63 A 862.0606 0.2580
64 A 866.1956 0.5033
65 A 895.2871 18.8390
66 A 910.1969 28.7015
67 A 916.9340 6.4667
68 A 927.2593 24.8594
69 A 935.7865 0.2020
70 A 939.7284 1.2898
71 A 944.2090 1.3011
72 A 986.5053 2.9846
73 A 988.5524 3.7742
74 A 990.0738 1.2749
75 A 992.3639 0.1154
76 A 994.6680 1.2018
77 A 1005.2488 0.0674
78 A 1006.9775 0.2013
79 A 1009.0149 0.0750
80 A 1016.7636 5.6156
81 A 1018.0398 1.9513
82 A 1019.1162 1.1239
83 A 1020.4524 0.4850
84 A 1031.3254 25.6586
85 A 1046.1765 1.6728
86 A 1046.7936 0.5333
87 A 1048.8451 2.1969
88 A 1076.9759 4.5460
89 A 1085.5015 42.7903
90 A 1093.3454 20.1491
91 A 1094.7284 24.7109
92 A 1095.8460 22.3168
93 A 1099.5924 0.9564
94 A 1101.7999 0.9107
95 A 1107.2865 9.6517
96 A 1110.3962 16.1888
97 A 1122.1619 4.1977
98 A 1143.7035 13.5714
99 A 1177.6061 12.4567
100 A 1182.6082 0.4525
101 A 1184.5462 0.1582
102 A 1185.4961 0.5175
103 A 1194.8903 1.0296
104 A 1211.8629 3.8279
105 A 1213.9637 5.3331
106 A 1214.8561 4.9238
107 A 1216.3000 3.0308
108 A 1254.9159 54.1825
109 A 1297.0619 0.2435
110 A 1300.0575 7.3645
111 A 1302.8708 3.8042
112 A 1310.7230 1.5309
113 A 1334.6070 2.5239
114 A 1356.6015 1.0488
115 A 1357.6814 1.0414
116 A 1363.4318 1.1928
117 A 1376.6744 9.4192
118 A 1408.6323 8.1045
119 A 1419.1559 4.6778
120 A 1445.3484 17.8553
121 A 1467.0805 10.7184
122 A 1467.5160 10.6269
123 A 1470.8254 11.8015
124 A 1483.9430 2.6121
125 A 1486.8608 1.9274
126 A 1500.3918 14.7634
127 A 1504.3066 3.5391
128 A 1509.2243 23.4596
129 A 1519.5459 5.8303
130 A 1521.1913 10.9024
131 A 1522.2872 4.6067
132 A 1600.0682 43.6914
133 A 1609.5203 0.1320
134 A 1610.4225 0.6243
135 A 1612.6732 1.3547
136 A 1624.9321 0.1707
137 A 1625.6083 0.6583
138 A 1627.2516 3.3535
139 A 1630.0565 29.9227
140 A 3006.7264 44.2018
141 A 3039.7975 18.2123
142 A 3065.0835 25.0345
143 A 3069.1079 9.8240
144 A 3101.9666 22.0625
145 A 3103.6285 8.2655
146 A 3117.2687 33.6457
147 A 3153.2745 1.3268
148 A 3158.8319 0.6913
149 A 3160.4511 0.3832
150 A 3161.1281 5.0973
151 A 3163.2004 5.8824
152 A 3165.6567 3.1186
153 A 3170.0652 8.8563
154 A 3170.8563 21.3320
155 A 3174.9574 11.4321
156 A 3178.8342 11.9881
157 A 3181.2510 25.1382
158 A 3182.7252 30.0630
159 A 3184.6718 11.9574
160 A 3190.7968 4.2814
161 A 3196.4509 12.7694
162 A 3201.6592 4.4704
163 A 3202.2002 2.8591
164 A 3218.9861 4.9832
165 A 3222.5751 2.7899
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS.