WebMO Job Summary

488678: C9H10O2 JCE EAS ortho intermediate 1, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C9H10ClO2(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -959.296534538 Hartree
ZPE 0.171450 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -959.112599 Hartree
Enthalpy -959.111655 Hartree
Free Energy -959.165151 Hartree
Cv 44.416 cal/mol-K
Entropy 112.592 cal/mol-K
Dipole Moment 4.8234 Debye
Server chem344 (2054667)
CPU time 3452.4 sec

Geometry Sequence Energies

Step Energy  
0 -958.973054773  
1 -959.149100437  
2 -959.267036139  
3 -959.282729374  
4 -959.290627154  
5 -959.294306982  
6 -959.295149576  
7 -959.296197006  
8 -959.296393651  
9 -959.296456190  
10 -959.296477627  
11 -959.296501595  
12 -959.296517000  
13 -959.296527063  
14 -959.296530465  
15 -959.296532218  
16 -959.296533364  
17 -959.296534396  
18 -959.296534538  
19 -959.296534538  
20 -959.296534538  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.42143 0.04741380118
b 0.51270 0.01710183116
c 0.41198 0.01374217359

Partial Charges

Atom Symbol Charge
1 C -0.550374  
2 C 0.441961  
3 C 0.137662  
4 C -0.134246  
5 C -0.100793  
6 C 0.441248  
7 C -0.098058  
8 C -0.396263  
9 H 0.312341  
10 Cl 0.088024  
11 H 0.239776  
12 O -0.478274  
13 C -0.256800  
14 H 0.229399  
15 H 0.192588  
16 H 0.189187  
17 H 0.251423  
18 H 0.220411  
19 O -0.374722  
20 H 0.235122  
21 H 0.208625  
22 H 0.201763  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 35.5651 2.8397
2 A 55.5983 1.9555
3 A 74.4174 1.2979
4 A 119.5614 0.2815
5 A 126.0263 5.0193
6 A 147.6714 2.5332
7 A 160.7896 6.5781
8 A 214.3722 1.6575
9 A 243.4507 1.3810
10 A 284.2765 6.9296
11 A 323.8672 3.1642
12 A 365.3883 0.9170
13 A 404.8845 4.9207
14 A 446.0130 0.9200
15 A 495.7669 2.9323
16 A 508.6240 1.4407
17 A 557.2233 22.6621
18 A 599.5319 2.5079
19 A 635.4675 9.0572
20 A 668.2077 11.8787
21 A 749.0992 7.3610
22 A 817.7222 16.8897
23 A 879.7296 22.1844
24 A 895.1149 26.0972
25 A 948.2877 11.4731
26 A 995.7278 1.3899
27 A 1021.3184 51.0571
28 A 1035.9383 0.5023
29 A 1046.4010 6.4608
30 A 1070.3553 9.2476
31 A 1093.5484 5.1157
32 A 1123.5622 4.0434
33 A 1178.1484 1.3098
34 A 1183.6113 0.7102
35 A 1212.3396 44.5291
36 A 1242.8716 314.9240
37 A 1300.2516 23.3576
38 A 1317.9210 143.7044
39 A 1363.6224 40.8188
40 A 1406.6266 4.9285
41 A 1421.8547 75.9520
42 A 1483.2505 12.2915
43 A 1492.1312 113.2135
44 A 1494.1996 16.2478
45 A 1509.6889 178.2989
46 A 1517.6990 65.6837
47 A 1523.3596 18.2881
48 A 1590.5479 124.3041
49 A 1632.8185 169.6066
50 A 1784.5195 80.3549
51 A 3003.6732 48.4612
52 A 3055.6510 4.8333
53 A 3060.0096 14.5342
54 A 3116.4862 0.7897
55 A 3138.0833 12.9383
56 A 3181.3159 0.2299
57 A 3208.0813 1.4335
58 A 3214.1514 3.4925
59 A 3232.9088 2.7129
60 A 3248.3456 6.8541
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE