WebMO Job Summary

221: Cp2Me2Ti, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C12H16Ti
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -1316.33715708 Hartree
ZPE 0.241708 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1316.081550 Hartree
Enthalpy -1316.080606 Hartree
Free Energy -1316.134716 Hartree
Cv 55.484 cal/mol-K
Entropy 113.883 cal/mol-K
Dipole Moment 1.6335 Debye
Server localhost (496)
CPU time 891.9 sec

Geometry Sequence Energies

Step Energy  
0 -1316.33715714  
1 -1316.33715708  
2 -1316.33715708  
3 -1316.33715708  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.16947 0.03900932024
b 0.71088 0.02371240440
c 0.66791 0.02227907948

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 18.8069 0.0000
2 B1 60.2769 0.4352
3 A1 161.5754 1.2351
4 A1 192.1265 0.1045
5 B1 195.7570 0.0034
6 A2 205.4294 0.0000
7 B2 206.9786 0.7115
8 A1 233.2743 4.8496
9 B2 239.0933 0.0855
10 A2 246.2530 0.0000
11 B2 269.6258 1.1486
12 A2 275.9747 0.0000
13 B1 290.2736 4.0391
14 A1 305.1106 0.0557
15 B2 397.5651 26.5040
16 B1 477.4213 13.2336
17 A1 484.3540 11.4243
18 B1 574.6708 2.5620
19 A1 586.0833 12.9760
20 A2 595.6419 0.0000
21 B2 600.5532 0.2408
22 A1 606.8248 0.1746
23 B1 608.8178 0.0153
24 A2 706.5480 0.0000
25 B2 724.0079 0.2700
26 B2 826.7393 30.1775
27 A2 830.5696 0.0000
28 B2 833.8719 206.1092
29 A1 835.6645 9.3648
30 B1 839.7913 4.9206
31 A1 844.7573 29.7472
32 A2 854.8792 0.0000
33 B2 855.1014 0.4341
34 A1 857.3401 0.1169
35 B1 863.3806 2.1444
36 A2 913.9583 0.0000
37 B1 925.6616 0.2209
38 B2 928.2822 0.6471
39 A1 930.5363 0.0022
40 B2 1044.1363 2.1466
41 A1 1048.0298 14.3355
42 A2 1050.2158 0.0000
43 B1 1054.0059 14.4359
44 B2 1091.0324 0.0001
45 A2 1098.5605 0.0000
46 A1 1100.3551 0.7823
47 B1 1101.7704 0.3816
48 B2 1162.6187 0.3255
49 A1 1164.3368 0.1206
50 B1 1200.9672 1.6476
51 A1 1215.3267 0.6049
52 A2 1307.9074 0.0000
53 B1 1310.0073 0.0173
54 B2 1419.6555 1.1352
55 A2 1420.4254 0.0000
56 B1 1424.6071 0.5535
57 A1 1425.1256 0.3694
58 A2 1481.7705 0.0000
59 B2 1489.0678 4.7236
60 B1 1491.1159 4.2331
61 A1 1496.8702 0.1167
62 B2 1497.1027 3.9088
63 A1 1499.2459 4.4218
64 A2 1500.3528 0.0000
65 B1 1500.4057 7.2973
66 B1 3022.3450 28.5756
67 A1 3024.0102 19.7555
68 B1 3097.1314 13.1896
69 A1 3099.4469 35.1748
70 A2 3114.1947 0.0000
71 B2 3118.6723 68.7393
72 A2 3246.0299 0.0000
73 B2 3250.8030 0.2467
74 A1 3251.7646 0.0005
75 B1 3252.8748 0.0321
76 B2 3262.2899 2.0373
77 A1 3267.0261 7.9583
78 A2 3267.0635 0.0000
79 B1 3268.6390 10.1261
80 B2 3277.0702 1.9716
81 A1 3279.4265 1.0671
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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