WebMO Job Summary
473902: C19H15(+1) planar trityl, 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
-732.700463713 Hartree
ZPE
0.278180 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-732.409852 Hartree
Enthalpy
-732.408907 Hartree
Free Energy
-732.459953 Hartree
C
v
53.875 cal/mol-K
Entropy
107.435 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (485325)
CPU time
3040.4 sec
Geometry Sequence Energies
Step
Energy
0
-732.487324918
1
-732.649992383
2
-732.643765236
3
-732.696129134
4
-732.700068241
5
-732.700448445
6
-732.700463713
7
-732.700463713
8
-732.700463713
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.37083
0.01236955734
b
0.37083
0.01236955734
c
0.18541
0.00618461189
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1"
-660.6892
0.0000
2
E"
-555.8745
0.0000
3
E"
-555.8745
0.0000
4
E"
-51.1255
0.0000
5
E"
-51.1255
0.0000
6
A2"
44.7949
0.3775
7
A2'
55.4352
0.0000
8
A1"
191.5288
0.0000
9
E'
212.1700
0.8196
10
E'
212.1722
0.8193
11
E'
254.7243
5.4980
12
E'
254.7247
5.4978
13
E"
283.1811
0.0000
14
E"
283.1811
0.0000
15
A1'
337.6781
0.0000
16
A2"
389.8895
1.2366
17
E"
447.9873
0.0000
18
E"
447.9873
0.0000
19
E"
497.2543
0.0000
20
E"
497.2543
0.0000
21
A1"
590.8119
0.0000
22
E'
614.2756
34.0914
23
E'
614.2756
34.0898
24
A2'
614.8264
0.0000
25
A2"
637.4934
117.9054
26
E'
646.6181
0.7976
27
E'
646.6185
0.7979
28
A2"
682.4187
41.2931
29
A1'
707.1092
0.0000
30
E"
719.1183
0.0000
31
E"
719.1183
0.0000
32
E"
771.1211
0.0000
33
E"
771.1211
0.0000
34
A2"
827.7485
25.9122
35
E'
870.2293
11.7008
36
E'
870.2329
11.6960
37
E"
877.0751
0.0000
38
E"
877.0751
0.0000
39
A2"
931.7621
2.7918
40
A1"
941.6772
0.0000
41
E"
962.4113
0.0000
42
E"
962.4113
0.0000
43
E'
989.9438
146.8034
44
E'
989.9441
146.8030
45
A1'
1018.3595
0.0000
46
E"
1022.5508
0.0000
47
E"
1022.5508
0.0000
48
A2"
1025.0697
2.0500
49
E'
1054.6478
88.5708
50
E'
1054.6481
88.5604
51
A1'
1075.1649
0.0000
52
A2'
1089.9956
0.0000
53
E'
1105.5274
661.9160
54
E'
1105.5311
661.9573
55
A1'
1149.2277
0.0000
56
E'
1167.1682
3.8075
57
E'
1167.1682
3.8077
58
A2'
1200.5423
0.0000
59
E'
1219.6000
14.7083
60
E'
1219.6000
14.7082
61
A2'
1231.0890
0.0000
62
E'
1273.0958
25.9234
63
E'
1273.0963
25.9229
64
E'
1341.6268
25.5872
65
E'
1341.6276
25.5910
66
A2'
1346.7447
0.0000
67
A1'
1357.7549
0.0000
68
E'
1425.2954
60.5831
69
E'
1425.2955
60.5869
70
A2'
1471.0031
0.0000
71
E'
1486.2164
22.4873
72
E'
1486.2167
22.4853
73
E'
1532.3724
12.2999
74
E'
1532.3725
12.2970
75
A2'
1600.8548
0.0000
76
A1'
1613.4505
0.0000
77
E'
1642.8884
51.2378
78
E'
1642.8885
51.2426
79
E'
1645.2637
246.9639
80
E'
1645.2638
246.9671
81
A1'
1658.9553
0.0000
82
E'
3209.7939
2.9438
83
E'
3209.7939
2.9435
84
A1'
3210.0579
0.0000
85
A2'
3215.3548
0.0000
86
E'
3215.5844
4.3608
87
E'
3215.5844
4.3616
88
E'
3233.2341
7.7682
89
E'
3233.2341
7.7679
90
A1'
3233.3846
0.0000
91
E'
3473.1142
12.3619
92
E'
3473.1143
12.3576
93
A2'
3473.3895
0.0000
94
A1'
3598.0435
0.0000
95
E'
3598.5796
7.8847
96
E'
3598.5796
7.8868
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE.