WebMO Job Summary

488679: C9H10O2 JCE EAS ortho intermediate 2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C9H10ClO2(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -959.317451004 Hartree
ZPE 0.172736 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -959.132490 Hartree
Enthalpy -959.131546 Hartree
Free Energy -959.183977 Hartree
Cv 44.017 cal/mol-K
Entropy 110.350 cal/mol-K
Dipole Moment 5.7789 Debye
Server chem344 (2054668)
CPU time 3130.6 sec

Geometry Sequence Energies

Step Energy  
0 -958.985614480  
1 -959.156008332  
2 -959.273347984  
3 -959.302387378  
4 -959.309833884  
5 -959.313828456  
6 -959.315585943  
7 -959.316029007  
8 -959.317012260  
9 -959.317254428  
10 -959.317394326  
11 -959.317430860  
12 -959.317446503  
13 -959.317448607  
14 -959.317449818  
15 -959.317450563  
16 -959.317450907  
17 -959.317451004  
18 -959.317451004  
19 -959.317451004  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.58873 0.05299432850
b 0.48027 0.01602008280
c 0.39358 0.01312841566

Partial Charges

Atom Symbol Charge
1 C -0.558960  
2 C 0.443937  
3 C 0.087163  
4 C -0.125827  
5 C -0.152677  
6 C 0.497689  
7 C -0.414859  
8 C -0.091276  
9 H 0.253514  
10 H 0.277980  
11 Cl 0.087435  
12 O -0.395167  
13 C -0.260835  
14 H 0.242305  
15 H 0.201195  
16 H 0.242400  
17 H 0.226087  
18 H 0.223825  
19 O -0.399524  
20 H 0.229760  
21 H 0.192249  
22 H 0.193586  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 45.1770 3.4391
2 A 64.9803 0.4814
3 A 89.2604 1.9520
4 A 127.5400 2.6439
5 A 158.7876 4.5422
6 A 167.6433 2.8022
7 A 183.1286 4.5313
8 A 188.0722 4.2947
9 A 253.7478 1.4967
10 A 269.2544 0.4434
11 A 332.7778 0.9685
12 A 353.0507 1.8076
13 A 422.7733 3.0212
14 A 466.7588 8.3032
15 A 505.0250 3.7257
16 A 557.6196 56.6124
17 A 576.3401 11.1802
18 A 608.3962 11.6291
19 A 631.3093 11.6223
20 A 668.0188 9.0605
21 A 775.3621 0.7737
22 A 784.3519 15.3777
23 A 869.2339 36.0315
24 A 939.3748 12.5134
25 A 958.3700 17.0404
26 A 975.6478 23.0374
27 A 996.0062 19.7683
28 A 1040.7526 3.4601
29 A 1057.5477 1.7083
30 A 1065.2651 7.5466
31 A 1101.9943 1.0232
32 A 1159.6607 16.7194
33 A 1168.8494 0.6420
34 A 1193.0765 26.2750
35 A 1209.0267 75.6557
36 A 1240.8854 255.3426
37 A 1316.0188 1.1418
38 A 1320.6912 44.5439
39 A 1382.5593 62.5324
40 A 1419.2607 43.2086
41 A 1438.9819 158.4488
42 A 1485.8348 49.8972
43 A 1491.1704 2.0813
44 A 1501.0150 18.0313
45 A 1503.3972 42.9628
46 A 1517.5767 49.7805
47 A 1552.5549 293.6411
48 A 1585.7404 82.1097
49 A 1671.7811 191.5799
50 A 1818.4372 123.0335
51 A 3047.9814 4.6331
52 A 3060.4587 9.1281
53 A 3101.9937 3.5019
54 A 3105.8689 2.6271
55 A 3182.8327 0.3250
56 A 3201.1202 1.5807
57 A 3220.8844 2.4014
58 A 3224.3007 1.5548
59 A 3226.0580 18.9012
60 A 3240.5754 5.6288
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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