WebMO Job Summary
221: Cp2Me2Ti, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
12
H
16
Ti
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
C
v
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
None
Loop
Cycle
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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