WebMO Job Summary

513606: C10H23B HB(siamyl)2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C10H23B
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -419.775870486 Hartree
ZPE 0.314319 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -419.446041 Hartree
Enthalpy -419.445097 Hartree
Free Energy -419.502940 Hartree
Cv 56.867 cal/mol-K
Entropy 121.740 cal/mol-K
Dipole Moment 0.3742 Debye
Server batch (526646)
CPU time 7396.2 sec

Geometry Sequence Energies

Step Energy  
0 -419.593250606  
1 -419.738024601  
2 -419.751791664  
3 -419.760397990  
4 -419.765461187  
5 -419.768985312  
6 -419.770436646  
7 -419.771679592  
8 -419.771943244  
9 -419.772054458  
10 -419.772104968  
11 -419.772166984  
12 -419.772400700  
13 -419.772126925  
14 -419.774173945  
15 -419.774865614  
16 -419.775147464  
17 -419.775619394  
18 -419.775807583  
19 -419.775837613  
20 -419.775857410  
21 -419.775864725  
22 -419.775869430  
23 -419.775870486  
24 -419.775870486  
25 -419.775870486  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.87558 0.06256261457
b 0.50239 0.01675792658
c 0.42605 0.01421149828

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 40.7436 0.0143
2 B 47.3083 0.0893
3 A 61.8457 0.0135
4 B 84.4370 0.0931
5 A 104.4822 0.0587
6 A 172.9882 0.0173
7 B 190.8356 0.0727
8 A 192.6690 0.0077
9 A 211.4700 0.0000
10 B 212.5408 0.1346
11 A 244.9607 0.0003
12 B 249.8848 0.0029
13 A 271.4410 0.0007
14 B 273.3305 0.3158
15 B 313.5680 1.8706
16 A 320.4770 0.0265
17 B 328.7803 0.8322
18 B 376.8413 0.7872
19 A 391.2330 0.0015
20 B 441.5664 0.5414
21 A 447.3608 0.8895
22 A 467.0242 0.0134
23 B 502.8641 0.0110
24 B 778.0272 0.0891
25 A 812.6991 0.1532
26 B 848.6489 23.9847
27 A 865.3293 6.4878
28 B 900.8380 7.4034
29 A 922.3267 1.0604
30 B 936.8738 1.8615
31 A 936.9310 0.4304
32 B 940.4332 28.1873
33 B 969.5865 1.7569
34 A 970.6729 0.0624
35 B 989.8029 22.6613
36 A 993.3008 0.3553
37 A 1004.7386 0.8394
38 B 1031.1418 12.6545
39 B 1066.3365 29.0703
40 A 1086.4269 0.5295
41 B 1095.5418 32.1438
42 A 1154.6586 4.2790
43 B 1158.2239 16.1979
44 A 1194.0098 0.1754
45 B 1199.1978 8.7646
46 A 1205.8731 0.3305
47 B 1213.6017 22.6434
48 A 1284.7779 0.1069
49 A 1311.0234 0.3748
50 B 1311.5131 13.1388
51 B 1341.2704 31.6055
52 B 1365.4446 6.6273
53 A 1365.6620 1.1975
54 A 1390.1327 0.4187
55 B 1398.2413 30.9229
56 B 1425.0918 2.4901
57 A 1425.2172 1.4359
58 A 1430.7790 0.1877
59 B 1435.0632 9.5581
60 B 1446.7970 4.9025
61 A 1447.5248 1.2102
62 B 1513.7881 2.8905
63 A 1515.7226 0.7726
64 B 1521.0072 2.1604
65 A 1521.8377 1.3126
66 A 1525.4416 8.5218
67 B 1530.5502 6.7621
68 B 1533.0201 5.2702
69 A 1534.0557 5.8819
70 A 1535.0361 16.3652
71 B 1537.3119 4.6154
72 B 1545.2851 8.2595
73 A 1548.1518 0.3276
74 A 2568.7025 100.8496
75 B 2979.2531 4.6657
76 A 2982.2548 20.6088
77 B 3009.8224 6.7459
78 A 3010.1135 43.8237
79 A 3029.9905 0.8013
80 B 3030.1966 46.5553
81 A 3037.2380 13.5094
82 B 3037.7159 53.2423
83 B 3039.9079 41.7958
84 A 3040.5221 4.4599
85 B 3091.8025 19.9220
86 A 3091.9355 16.4244
87 B 3096.5679 5.3430
88 A 3096.8172 56.0819
89 A 3100.8998 2.8444
90 B 3101.2127 42.6339
91 B 3103.5690 95.0842
92 A 3104.1546 95.2853
93 B 3107.5901 52.4090
94 A 3107.7636 8.2998
95 B 3119.1361 59.5027
96 A 3119.1616 1.5894
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE