WebMO Job Summary

672912: C19H15OCl UW-Bootcamp (4-chlorophenyl)-diphenylmethanol, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C19H15ClO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -1268.72726581 Hartree
ZPE 0.283797 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1268.426042 Hartree
Enthalpy -1268.425098 Hartree
Free Energy -1268.490808 Hartree
Cv 69.135 cal/mol-K
Entropy 138.298 cal/mol-K
Dipole Moment 2.4515 Debye
Server batch (686249)
CPU time 281042.2 sec

Geometry Sequence Energies

Step Energy  
0 -1268.65509342  
1 -1268.70595102  
2 -1268.72206335  
3 -1268.72488995  
4 -1268.72592779  
5 -1268.72646258  
6 -1268.72669467  
7 -1268.72687110  
8 -1268.72693702  
9 -1268.72710967  
10 -1268.72712573  
11 -1268.72718734  
12 -1268.72725014  
13 -1268.72725364  
14 -1268.72725745  
15 -1268.72726233  
16 -1268.72726348  
17 -1268.72726516  
18 -1268.72726574  
19 -1268.72726581  
20 -1268.72726581  
21 -1268.72726581  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.36331 0.01211871714
b 0.20827 0.00694713941
c 0.15541 0.00518391960

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 18.8036 0.0097
2 A 34.9619 0.1085
3 A 49.7249 0.0631
4 A 53.1533 0.8990
5 A 73.1067 0.4427
6 A 80.9921 0.0930
7 A 139.5967 0.2566
8 A 186.7067 3.0135
9 A 213.9459 4.8333
10 A 229.7990 61.5378
11 A 241.5030 51.2413
12 A 253.4526 1.2187
13 A 297.3917 0.6991
14 A 313.3350 2.6606
15 A 336.1808 5.5617
16 A 341.6931 0.1227
17 A 372.6023 4.7102
18 A 413.4247 0.1393
19 A 418.5851 0.1848
20 A 423.0426 1.0124
21 A 440.4780 2.8241
22 A 496.7113 18.8813
23 A 515.0068 10.7400
24 A 547.7773 7.9888
25 A 593.7693 3.1044
26 A 635.4371 0.4319
27 A 636.6487 0.0188
28 A 647.3880 21.6731
29 A 649.1481 6.3606
30 A 685.1936 2.3038
31 A 715.0661 45.5908
32 A 716.2588 42.8704
33 A 741.6086 1.1183
34 A 742.9329 5.3371
35 A 776.7120 44.1800
36 A 783.7538 29.2477
37 A 835.9318 34.8278
38 A 840.2301 8.9946
39 A 859.2176 0.1584
40 A 861.9344 0.1932
41 A 911.5920 16.7962
42 A 914.9905 23.5053
43 A 946.6381 0.2835
44 A 954.7616 5.5796
45 A 977.2072 1.6188
46 A 983.8592 0.0280
47 A 987.7894 0.0668
48 A 992.2834 0.1264
49 A 1002.9286 0.6925
50 A 1005.8557 1.0110
51 A 1020.6210 3.4647
52 A 1021.2342 5.0758
53 A 1023.8973 59.9705
54 A 1035.0713 24.8597
55 A 1052.7275 9.9246
56 A 1052.9823 4.2707
57 A 1103.2761 57.3949
58 A 1107.4416 0.5594
59 A 1109.0220 3.9832
60 A 1137.6922 2.6532
61 A 1171.2090 22.8008
62 A 1175.7023 7.1711
63 A 1184.1631 0.6843
64 A 1185.7605 0.2776
65 A 1203.8117 10.6099
66 A 1209.2855 6.9026
67 A 1210.4301 0.5488
68 A 1211.4897 0.5427
69 A 1303.7152 8.3986
70 A 1315.4262 4.3389
71 A 1323.5026 3.2268
72 A 1331.5290 10.0858
73 A 1339.5750 50.9212
74 A 1363.1660 2.8198
75 A 1365.4809 15.0050
76 A 1425.8360 7.9716
77 A 1479.2815 13.0699
78 A 1483.6209 11.4252
79 A 1524.1385 67.7659
80 A 1528.9906 12.2169
81 A 1530.3147 9.7669
82 A 1607.3372 1.4900
83 A 1618.2579 0.9926
84 A 1621.7184 1.0874
85 A 1628.5764 6.8611
86 A 1637.7306 4.4945
87 A 1641.3046 5.2159
88 A 3159.3502 0.7916
89 A 3161.3108 0.2328
90 A 3167.8955 8.3010
91 A 3170.3571 7.5194
92 A 3178.2063 23.1635
93 A 3181.4720 18.2872
94 A 3182.8879 2.2013
95 A 3186.2442 13.5683
96 A 3188.8062 11.4066
97 A 3190.6420 0.7348
98 A 3198.8780 1.9480
99 A 3199.7226 4.2723
100 A 3201.6010 3.1260
101 A 3207.3179 2.6789
102 A 3821.3751 34.5327
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO.