WebMO Job Summary
473907: C19H15(+1) trityl D3, 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
19
H
15
(1+)
Symmetry
D3
Basis
6-31G(d)
RB3LYP Energy
-732.825098122 Hartree
ZPE
0.281324 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-732.529318 Hartree
Enthalpy
-732.528374 Hartree
Free Energy
-732.584193 Hartree
C
v
59.054 cal/mol-K
Entropy
117.480 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (485330)
CPU time
3708.2 sec
Geometry Sequence Energies
Step
Energy
0
-732.825096999
1
-732.825098096
2
-732.825097823
3
-732.825098122
4
-732.825098122
5
-732.825098122
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.39755
0.01326084060
b
0.39755
0.01326084060
c
0.21293
0.00710258028
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
60.0987
1.2532
2
E
60.0990
1.2532
3
A2
79.4587
1.2765
4
E
80.0931
0.3972
5
E
80.0940
0.3971
6
A1
113.8717
0.0000
7
E
233.1778
0.8344
8
E
233.1778
0.8344
9
A2
248.4910
0.4511
10
A1
285.7208
0.0000
11
E
327.0013
0.5264
12
E
327.0014
0.5264
13
E
414.8609
7.1459
14
E
414.8609
7.1461
15
A1
433.4619
0.0000
16
A2
436.6767
1.0710
17
E
481.0691
8.1108
18
E
481.0692
8.1110
19
E
623.2716
10.4022
20
E
623.2719
10.4018
21
A2
623.4040
1.1451
22
E
635.2123
11.7560
23
E
635.2123
11.7566
24
A2
671.7726
2.3221
25
E
700.3086
2.6320
26
E
700.3086
2.6323
27
A1
721.3266
0.0000
28
A2
721.6016
96.0741
29
E
787.3752
21.4143
30
E
787.3752
21.4150
31
A2
823.5805
18.3829
32
E
863.1358
21.2346
33
E
863.1359
21.2356
34
A1
865.5689
0.0000
35
E
930.9022
6.7142
36
E
930.9024
6.7130
37
A2
972.7479
1.6359
38
E
976.8220
0.8559
39
E
976.8221
0.8557
40
E
996.3467
10.7630
41
E
996.3467
10.7634
42
A1
997.7202
0.0000
43
E
1010.9545
20.5897
44
E
1010.9545
20.5897
45
A1
1013.1417
0.0000
46
E
1029.4344
0.8475
47
E
1029.4344
0.8476
48
A2
1030.2133
0.0641
49
A1
1052.2312
0.0000
50
E
1054.9336
0.0486
51
E
1054.9336
0.0486
52
A2
1125.0330
3.7156
53
E
1129.1654
7.6372
54
E
1129.1654
7.6377
55
E
1204.4473
3.1317
56
E
1204.4473
3.1319
57
A2
1205.4764
1.0980
58
A1
1212.5848
0.0000
59
E
1221.8837
62.4008
60
E
1221.8837
62.3994
61
A1
1229.6638
0.0000
62
A2
1332.9719
0.2425
63
E
1333.4529
125.2543
64
E
1333.4529
125.2626
65
E
1379.9465
21.3036
66
E
1379.9466
21.3012
67
A2
1384.1636
11.0340
68
E
1390.8536
255.1389
69
E
1390.8545
255.1360
70
A2
1482.4043
20.5357
71
E
1493.3201
85.7165
72
E
1493.3203
85.7206
73
E
1528.6710
59.7763
74
E
1528.6712
59.7787
75
A1
1529.9378
0.0000
76
A2
1608.9608
0.3742
77
E
1610.8524
3.6856
78
E
1610.8524
3.6853
79
E
1641.7998
253.0692
80
E
1641.7998
253.0730
81
A1
1655.0502
0.0000
82
E
3209.0962
0.0260
83
E
3209.0962
0.0261
84
A1
3209.1546
0.0000
85
A2
3217.3375
0.3212
86
E
3217.8465
0.3100
87
E
3217.8465
0.3097
88
E
3223.6939
3.7154
89
E
3223.6939
3.7167
90
A1
3224.4311
0.0000
91
A2
3231.1406
2.7787
92
E
3232.2039
0.6313
93
E
3232.2039
0.6318
94
E
3234.1361
4.8646
95
E
3234.1361
4.8634
96
A1
3235.0362
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown