WebMO Job Summary
577366: C19H15Cl triphenylmethyl chloride C3, 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
19
H
15
Cl
Symmetry
C3
Basis
6-31G(d)
RB3LYP Energy
-1193.24795941 Hartree
ZPE
0.281426 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1192.950385 Hartree
Enthalpy
-1192.949441 Hartree
Free Energy
-1193.010834 Hartree
C
v
64.470 cal/mol-K
Entropy
129.213 cal/mol-K
Dipole Moment
2.3473 Debye
Server
batch (590421)
CPU time
7052.3 sec
Geometry Sequence Energies
Step
Energy
0
-1193.24759281
1
-1193.24724405
2
-1193.24785936
3
-1193.24795175
4
-1193.24795738
5
-1193.24795941
6
-1193.24795941
7
-1193.24795941
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.33634
0.01121909478
b
0.33634
0.01121909478
c
0.22446
0.00748717968
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E
29.2196
0.0828
2
E
29.2205
0.0828
3
A
59.4230
0.0078
4
E
69.8826
0.1552
5
E
69.8831
0.1553
6
A
95.3926
1.0925
7
E
176.8468
1.2946
8
E
176.8481
1.2945
9
A
242.2410
0.2810
10
?A
274.8621
0.0186
11
?A
274.9843
0.7092
12
?A
274.9845
0.7091
13
E
316.1864
0.6069
14
E
316.1865
0.6069
15
A
326.0960
17.2212
16
E
415.0212
0.0317
17
E
415.0212
0.0317
18
A
422.8938
0.5047
19
A
496.1942
1.8013
20
E
521.9058
0.2759
21
E
521.9061
0.2758
22
A
632.3091
2.7420
23
E
632.6079
3.2498
24
E
632.6081
3.2495
25
E
641.3513
12.1835
26
E
641.3515
12.1836
27
A
674.1303
31.3047
28
E
713.7587
22.7926
29
E
713.7587
22.7932
30
A
714.5964
33.2437
31
A
746.4369
81.8255
32
E
776.7364
21.5678
33
E
776.7365
21.5694
34
A
821.6850
14.2173
35
E
860.1000
0.4052
36
E
860.1000
0.4052
37
A
863.2088
0.7676
38
E
911.2449
8.4023
39
E
911.2469
8.4050
40
A
942.7591
0.3626
41
E
950.0473
0.5447
42
E
950.0479
0.5450
43
E
976.0400
0.1337
44
E
976.0400
0.1338
45
A
976.1528
0.0496
46
E
998.8220
0.0032
47
E
998.8220
0.0032
48
A
998.9939
0.0051
49
?A
1018.2423
2.3511
50
?A
1018.2423
2.3510
51
?A
1018.2444
0.0038
52
A
1060.0674
0.0896
53
E
1064.2075
4.3472
54
E
1064.2079
4.3460
55
E
1119.7514
0.6708
56
E
1119.7514
0.6710
57
A
1120.8662
0.7676
58
A
1168.2351
4.3522
59
E
1194.7393
0.1239
60
E
1194.7393
0.1240
61
A
1194.8061
0.0114
62
E
1222.2625
20.4368
63
E
1222.2631
20.4330
64
A
1224.8793
0.0044
65
E
1226.1072
6.9861
66
E
1226.1078
6.9865
67
A
1334.9769
3.9993
68
E
1345.4271
2.2824
69
E
1345.4273
2.2827
70
A
1370.3396
2.7038
71
E
1370.7256
0.2360
72
E
1370.7256
0.2360
73
A
1488.5190
17.3539
74
E
1493.6307
10.7497
75
E
1493.6307
10.7490
76
A
1541.4931
1.2134
77
E
1542.2955
14.1210
78
E
1542.2956
14.1187
79
A
1636.8617
0.1058
80
E
1640.0315
0.3438
81
E
1640.0315
0.3437
82
E
1658.1391
1.6404
83
E
1658.1392
1.6405
84
A
1661.1273
0.1747
85
E
3183.3858
0.0403
86
E
3183.3858
0.0403
87
A
3183.4793
0.0062
88
A
3193.7334
21.8330
89
E
3193.7816
12.3599
90
E
3193.7816
12.3594
91
E
3206.2829
48.3956
92
E
3206.2829
48.3960
93
A
3206.6582
7.5409
94
E
3221.8951
7.0648
95
E
3221.8951
7.0629
96
A
3221.9218
5.2676
97
E
3228.7902
3.7319
98
E
3228.7902
3.7306
99
A
3229.1371
7.9170
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE.