WebMO Job Summary
389: C9H9Co, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
9
H
9
Co
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-1730.8692624 Hartree
ZPE
0.143210 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1730.715699 Hartree
Enthalpy
-1730.714755 Hartree
Free Energy
-1730.762064 Hartree
C
v
41.209 cal/mol-K
Entropy
99.570 cal/mol-K
Dipole Moment
0.3847 Debye
Server
localhost (8805)
CPU time
3357.4 sec
Geometry Sequence Energies
Step
Energy
0
-1730.66756611
1
-1730.75898107
2
-1730.83406639
3
-1730.85514675
4
-1730.86206050
5
-1730.86393041
6
-1730.86533042
7
-1730.86663128
8
-1730.86730315
9
-1730.86828783
10
-1730.86861530
11
-1730.86892451
12
-1730.86906405
13
-1730.86915280
14
-1730.86922472
15
-1730.86924960
16
-1730.86925351
17
-1730.86925698
18
-1730.86925837
19
-1730.86926007
20
-1730.86926114
21
-1730.86926167
22
-1730.86926200
23
-1730.86926225
24
-1730.86926240
25
-1730.86926240
26
-1730.86926240
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.02615
0.06758508915
b
1.42233
0.04744382195
c
1.17281
0.03912073065
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
13.6708
0.0016
2
A
163.3794
0.2140
3
A
182.5154
4.2514
4
A
192.2609
0.0127
5
A
207.1462
2.3968
6
A
252.9849
3.9149
7
A
337.3548
0.0511
8
A
347.9618
1.7068
9
A
363.2911
6.1226
10
A
466.5682
9.0443
11
A
473.2669
29.0294
12
A
486.6509
3.1178
13
A
515.4064
4.5456
14
A
585.5101
0.5100
15
A
589.6656
0.2342
16
A
664.1332
39.3723
17
A
666.4905
35.1143
18
A
666.7731
24.0471
19
A
680.7277
2.3161
20
A
744.7379
38.1094
21
A
790.0641
0.1194
22
A
798.7912
14.7901
23
A
809.5888
10.5216
24
A
838.8771
67.0625
25
A
846.1270
30.8843
26
A
853.5029
0.1429
27
A
859.7813
21.3168
28
A
863.9973
2.3275
29
A
913.9528
0.3976
30
A
916.7699
4.7638
31
A
1032.2713
7.2340
32
A
1048.9431
9.8679
33
A
1089.9422
0.0237
34
A
1091.0629
0.0261
35
A
1151.3885
2.1968
36
A
1303.3682
0.0005
37
A
1411.5338
0.8201
38
A
1411.7825
0.7421
39
A
1474.1555
4.5767
40
A
1492.6210
1.2688
41
A
1802.5539
94.6915
42
A
1828.8599
73.6026
43
A
3251.4884
0.0387
44
A
3251.9675
0.0466
45
A
3265.9089
5.4066
46
A
3266.6003
5.0563
47
A
3276.9308
1.8074
48
A
3299.0148
6.6625
49
A
3299.3613
0.7810
50
A
3359.2726
1.7707
51
A
3360.7401
0.7823
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944