WebMO Job Summary
222: CP2TiMe_plus_opt, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
11
H
13
Ti(1+)
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-1276.21078273 Hartree
ZPE
0.205340 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1275.993651 Hartree
Enthalpy
-1275.992707 Hartree
Free Energy
-1276.044794 Hartree
C
v
46.327 cal/mol-K
Entropy
109.626 cal/mol-K
Dipole Moment
0.6613 Debye
Server
localhost (546)
CPU time
2412.8 sec
Geometry Sequence Energies
Step
Energy
0
-1276.20016751
1
-1276.20484800
2
-1276.20632201
3
-1276.20738682
4
-1276.20821276
5
-1276.20881271
6
-1276.20939161
7
-1276.20998355
8
-1276.21035804
9
-1276.21055796
10
-1276.21065466
11
-1276.21067826
12
-1276.21067581
13
-1276.21070676
14
-1276.21060513
15
-1276.21072784
16
-1276.21075467
17
-1276.21077213
18
-1276.21077990
19
-1276.21078243
20
-1276.21078273
21
-1276.21078273
22
-1276.21078273
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.52900
0.05100195016
b
0.83300
0.02778588913
c
0.71516
0.02385516983
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
7.9251
0.0000
2
A'
46.2915
0.4619
3
A'
95.5884
7.3174
4
A'
185.4144
0.4125
5
A"
234.8393
2.6853
6
A"
247.3675
0.9829
7
A'
267.8415
4.5472
8
A"
275.3023
0.0350
9
A"
284.4799
0.0146
10
A'
298.0371
21.8993
11
A'
326.5169
4.6744
12
A'
369.9227
4.8397
13
A"
465.0326
10.3273
14
A"
578.2332
1.8387
15
A"
584.4202
0.3644
16
A'
584.6347
1.6813
17
A'
592.5328
0.0568
18
A'
600.3475
1.4056
19
A"
740.7921
7.8094
20
A"
847.5925
14.9003
21
A"
850.4474
9.7668
22
A'
852.4115
5.6497
23
A'
854.7881
1.0212
24
A"
856.3213
119.5045
25
A"
857.5445
27.5541
26
A'
859.8220
11.2227
27
A'
864.0063
3.4123
28
A"
864.8512
28.6199
29
A'
879.9601
8.3811
30
A"
937.4185
0.0004
31
A"
943.8474
0.0121
32
A'
944.7036
0.4623
33
A'
948.4234
1.8671
34
A"
1040.8521
0.3621
35
A'
1043.5345
21.9171
36
A"
1048.1532
0.7836
37
A'
1050.1165
12.6343
38
A"
1090.1419
0.2800
39
A"
1097.1696
0.0107
40
A'
1099.7352
0.0223
41
A'
1102.0568
0.4686
42
A"
1148.8868
3.4937
43
A'
1151.6581
0.1744
44
A'
1221.5398
18.0334
45
A"
1306.1600
0.0002
46
A'
1307.8533
0.0055
47
A"
1395.5667
1.8257
48
A"
1405.9671
0.9137
49
A'
1406.8845
0.9192
50
A"
1409.7698
1.2116
51
A'
1417.0428
1.6077
52
A"
1481.9088
1.0595
53
A'
1482.7783
11.2007
54
A"
1488.8962
0.9226
55
A'
1489.8331
17.4060
56
A'
1500.7820
14.0132
57
A'
2833.8362
19.2157
58
A'
3134.5586
6.9399
59
A"
3193.1792
7.5495
60
A"
3242.6414
0.0586
61
A'
3243.3018
3.6789
62
A"
3253.8281
0.1700
63
A'
3256.1925
0.8382
64
A"
3261.8673
0.8478
65
A'
3262.1804
9.4023
66
A"
3274.7975
0.2178
67
A'
3277.1685
5.7907
68
A"
3279.6436
1.3065
69
A'
3285.7360
1.3605
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?)