WebMO Job Summary
199587: C16H13ON3 1-phenyl-2-(4-phenyl-1H-1,2-3-triazol-1-yl)ethanone, Transition State Optimization - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) freq
Method
B3LYP
Stoichiometry
C
16
H
13
N
3
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-857.082971764 Hartree
ZPE
0.250833 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-856.814752 Hartree
Enthalpy
-856.813808 Hartree
Free Energy
-856.881639 Hartree
C
v
65.739 cal/mol-K
Entropy
142.763 cal/mol-K
Dipole Moment
5.0910 Debye
Server
class (200641)
CPU time
141480 sec
Geometry Sequence Energies
Step
Energy (au)
0
-857.024673859
1
-857.044004690
2
-857.055685088
3
-857.063162378
4
-857.068105131
5
-857.073181291
6
-857.077539520
7
-857.078963860
8
-857.076910924
9
-857.074489562
10
-857.078316753
11
-857.077777826
12
-857.080615487
13
-857.078027751
14
-857.072572602
15
-857.069640152
16
-857.076441636
17
-857.079462039
18
-857.081019518
19
-857.081557960
20
-857.082069522
21
-857.082023814
22
-857.082264500
23
-857.082082566
24
-857.082501847
25
-857.082061649
26
-857.082826320
27
-857.082912974
28
-857.082934054
29
-857.082951249
30
-857.082961211
31
-857.082968519
32
-857.082970407
33
-857.082971176
34
-857.082971442
35
-857.082971627
36
-857.082971704
37
-857.082971740
38
-857.082971758
39
-857.082971764
40
-857.082971764
41
-857.082971764
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.23475
0.04118682665
b
0.11196
0.00373458361
c
0.10894
0.00363384725
Partial Charges
Atom
Symbol
Charge
1
C
-0.331699
2
N
0.235940
3
C
-0.253911
4
C
0.099617
5
N
0.039044
6
N
-0.085149
7
C
0.662895
8
C
-0.442441
9
C
-0.156969
10
C
-0.078533
11
C
-0.287386
12
C
-0.235774
13
H
0.098664
14
H
0.083667
15
H
0.083036
16
H
0.082889
17
H
0.091063
18
H
0.134693
19
C
0.028895
20
C
1.205137
21
C
0.171236
22
C
-0.244964
23
C
-0.046742
24
C
-0.479546
25
C
-0.751693
26
H
0.097891
27
H
0.091221
28
H
0.093788
29
H
0.094036
30
H
0.128242
31
O
-0.428848
32
H
0.154240
33
H
0.147465
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
-418.3489
67.6314
2
A
13.8875
0.5072
3
A
20.5815
0.6286
4
A
24.5723
0.5640
5
A
36.9041
0.8975
6
A
61.7216
0.7116
7
A
85.9168
0.5048
8
A
94.2394
2.2645
9
A
118.2484
4.0369
10
A
154.2993
0.1428
11
A
173.4737
1.8848
12
A
214.1697
1.1816
13
A
250.4173
3.3218
14
A
297.0550
5.4195
15
A
322.8465
13.8499
16
A
376.2581
5.5371
17
A
405.0430
2.1642
18
A
410.2824
0.5193
19
A
413.6835
0.3262
20
A
425.5342
0.5738
21
A
462.7290
2.5095
22
A
492.4289
9.4843
23
A
541.3097
3.3091
24
A
567.5724
1.8727
25
A
570.4052
5.0415
26
A
592.2873
14.8358
27
A
632.9737
3.1989
28
A
635.5862
11.1107
29
A
647.4068
139.6761
30
A
656.1914
84.1441
31
A
701.9454
40.7918
32
A
702.8492
33.4900
33
A
705.4926
59.6612
34
A
767.8964
29.8531
35
A
771.0225
37.5582
36
A
789.8799
2.8797
37
A
803.0355
21.3482
38
A
824.0354
16.8394
39
A
850.1264
0.2533
40
A
858.9749
0.3832
41
A
915.0996
20.8285
42
A
929.6473
3.6208
43
A
943.7607
5.1840
44
A
978.2578
0.2246
45
A
991.3702
0.7811
46
A
996.2368
0.3081
47
A
999.9302
15.8251
48
A
1003.5626
65.8934
49
A
1015.3111
4.7243
50
A
1018.4899
0.0665
51
A
1020.6445
7.4946
52
A
1049.3059
0.8554
53
A
1049.4346
5.2400
54
A
1101.2460
6.8314
55
A
1106.9888
5.2737
56
A
1183.1369
0.0416
57
A
1186.2415
5.0757
58
A
1200.4773
0.8142
59
A
1203.1166
69.9180
60
A
1208.6211
2.6796
61
A
1227.5610
201.5244
62
A
1266.3728
2.6651
63
A
1306.7962
0.2685
64
A
1331.4101
7.8534
65
A
1352.6915
13.3342
66
A
1355.7167
74.2099
67
A
1357.6949
18.2039
68
A
1366.7160
41.1928
69
A
1460.0555
13.1999
70
A
1476.9595
4.3470
71
A
1483.5815
17.6467
72
A
1523.9142
21.7019
73
A
1527.5675
0.2538
74
A
1608.3020
2.5856
75
A
1617.8709
11.5126
76
A
1635.9424
13.6645
77
A
1636.6617
19.1906
78
A
1754.6442
108.2705
79
A
1926.8925
183.0254
80
A
2002.2672
16.3568
81
A
3004.1289
55.3915
82
A
3077.9199
9.6635
83
A
3160.4393
0.8785
84
A
3165.3548
0.1206
85
A
3169.3819
8.5863
86
A
3175.1735
6.3630
87
A
3181.1159
23.2593
88
A
3184.0125
16.9436
89
A
3189.0193
14.1569
90
A
3192.7608
7.6906
91
A
3199.0084
7.2776
92
A
3200.5339
3.1825
93
A
3410.5034
30.5135
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899