WebMO Job Summary
473913: C19H15(+1) perpendicular trityl D3h, 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
D3H
Basis
6-31G(d)
RB3LYP Energy
-732.739720009 Hartree
ZPE
0.275918 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-732.450320 Hartree
Enthalpy
-732.449376 Hartree
Free Energy
-732.503564 Hartree
C
v
55.542 cal/mol-K
Entropy
114.047 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (485336)
CPU time
2842.6 sec
Geometry Sequence Energies
Step
Energy
0
-732.739720009
1
-732.739720009
2
-732.739720009
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.37237
0.01242092621
b
0.37237
0.01242092621
c
0.23220
0.00774535829
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E"
-265.7676
0.0000
2
E"
-265.7676
0.0000
3
A1"
-244.0872
0.0000
4
E'
49.6129
0.0458
5
E'
49.6150
0.0458
6
A2"
68.6802
0.1384
7
E"
101.6432
0.0000
8
E"
101.6432
0.0000
9
A2'
153.9651
0.0000
10
E'
255.3224
0.5604
11
E'
255.3224
0.5604
12
A1'
260.1938
0.0000
13
A1"
287.6781
0.0000
14
E"
358.4577
0.0000
15
E"
358.4577
0.0000
16
A2'
449.1694
0.0000
17
E'
485.5615
0.4336
18
E'
485.5623
0.4336
19
E'
620.6310
24.1472
20
E'
620.6321
24.1467
21
E"
621.9653
0.0000
22
E"
621.9653
0.0000
23
A2"
623.9593
0.0563
24
A2'
688.1693
0.0000
25
E'
706.8650
37.1198
26
E'
706.8650
37.1191
27
A2'
712.7886
0.0000
28
A1'
713.6802
0.0000
29
E'
736.1375
67.8651
30
E'
736.1376
67.8640
31
A1"
811.0741
0.0000
32
A2"
827.8324
0.0584
33
E"
828.1556
0.0000
34
E"
828.1556
0.0000
35
E'
903.6624
25.0795
36
E'
903.6625
25.0782
37
A2'
911.3861
0.0000
38
E'
935.5954
6.0411
39
E'
935.5958
6.0412
40
A1"
964.5916
0.0000
41
E"
968.4557
0.0000
42
E"
968.4557
0.0000
43
E'
1000.1857
28.0125
44
E'
1000.1857
28.0094
45
A1'
1007.5115
0.0000
46
A2'
1009.4708
0.0000
47
E'
1011.5528
0.7109
48
E'
1011.5528
0.7109
49
A1'
1055.5136
0.0000
50
E'
1059.1153
2.6222
51
E'
1059.1154
2.6207
52
E"
1101.8312
0.0000
53
E"
1101.8312
0.0000
54
A2"
1132.1082
13.7280
55
A1'
1193.0249
0.0000
56
E"
1202.6593
0.0000
57
E"
1202.6593
0.0000
58
A2"
1204.3079
0.2695
59
E'
1221.4524
11.5646
60
E'
1221.4524
11.5657
61
A1'
1228.1579
0.0000
62
E"
1266.5077
0.0000
63
E"
1266.5077
0.0000
64
E'
1308.7862
247.6930
65
E'
1308.7889
247.7196
66
A2"
1331.4150
0.3266
67
E"
1359.6220
0.0000
68
E"
1359.6220
0.0000
69
A2"
1373.7393
6.9793
70
E"
1448.9684
0.0000
71
E"
1448.9684
0.0000
72
A2"
1481.3698
42.5048
73
E'
1503.5014
14.7589
74
E'
1503.5015
14.7542
75
A1'
1519.6074
0.0000
76
E"
1609.6635
0.0000
77
E"
1609.6635
0.0000
78
A2"
1625.1306
8.1610
79
E'
1630.8579
13.5439
80
E'
1630.8579
13.5466
81
A1'
1634.3689
0.0000
82
E'
3202.6848
1.3994
83
E'
3202.6848
1.3987
84
A1'
3205.1019
0.0000
85
E"
3206.7051
0.0000
86
E"
3206.7051
0.0000
87
A2"
3209.4749
0.2693
88
E'
3217.5842
0.2974
89
E'
3217.5842
0.2977
90
A1'
3220.4835
0.0000
91
E"
3221.3382
0.0000
92
E"
3221.3382
0.0000
93
A2"
3223.7475
7.0211
94
E'
3231.9859
1.2979
95
E'
3231.9859
1.2971
96
A1'
3232.2644
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO