WebMO Job Summary

122938: C9H10O2 ethyl benzoate, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C9H10O2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -499.600272654 Hartree
ZPE 0.170975 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -499.419158 Hartree
Enthalpy -499.418214 Hartree
Free Energy -499.465987 Hartree
Cv 37.464 cal/mol-K
Entropy 100.546 cal/mol-K
Dipole Moment 2.0900 Debye
Server class (123722)
CPU time 4860.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -499.564430831  
1 -499.596303822  
2 -499.600071981  
3 -499.600255722  
4 -499.600271739  
5 -499.600272654  
6 -499.600272654  
7 -499.600272654  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.77443 0.09254502326
b 0.60614 0.02021865407
c 0.50056 0.01669688435

Partial Charges

Atom Symbol Charge
1 C 0.144734  
2 C -0.503633  
3 H 0.129201  
4 H 0.125729  
5 H 0.125729  
6 O -0.477567  
7 C 0.086491  
8 C 1.167943  
9 C -0.323047  
10 C -0.174965  
11 C -0.056013  
12 C -0.231198  
13 C -0.313324  
14 H 0.114373  
15 H 0.087853  
16 H 0.089159  
17 H 0.089394  
18 H 0.122007  
19 O -0.467295  
20 H 0.132215  
21 H 0.132215  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 39.3321 0.4394
2 A" 76.2697 1.3209
3 A" 99.8604 1.2479
4 A' 112.8271 1.4853
5 A" 188.1118 0.8263
6 A" 263.0283 0.6255
7 A' 267.0010 5.1203
8 A' 327.7180 3.8227
9 A' 392.0556 7.9302
10 A" 414.9439 0.0008
11 A" 453.2380 0.4780
12 A' 498.5169 1.8217
13 A' 634.4446 0.5503
14 A' 689.9815 5.7342
15 A" 699.1513 10.5355
16 A" 722.4619 87.3070
17 A" 810.0846 0.0231
18 A" 823.8162 1.3095
19 A' 861.7852 6.0038
20 A" 863.0164 0.0420
21 A' 888.4961 4.3989
22 A" 958.0680 1.3737
23 A" 993.3615 0.0429
24 A" 1007.0096 0.0941
25 A' 1020.5536 2.4160
26 A' 1034.8360 15.6805
27 A' 1048.1941 34.7714
28 A' 1098.5780 45.2638
29 A' 1128.1888 114.5031
30 A' 1140.2701 78.0075
31 A" 1178.3106 3.3784
32 A' 1184.6355 0.3828
33 A' 1198.5431 41.0066
34 A' 1280.9681 521.3113
35 A" 1296.6776 0.9662
36 A' 1335.2400 13.3409
37 A' 1352.5400 6.7339
38 A' 1400.4027 7.9019
39 A' 1425.9808 7.9616
40 A' 1485.0229 13.9740
41 A" 1487.8554 7.4124
42 A' 1498.7791 3.1117
43 A' 1517.6860 7.4145
44 A' 1527.7091 0.4680
45 A' 1620.4651 5.9851
46 A' 1640.6019 12.5474
47 A' 1753.0390 277.3206
48 A' 3035.3628 17.6943
49 A' 3051.8264 14.5973
50 A" 3083.9685 0.9666
51 A' 3099.7783 25.2656
52 A" 3111.1185 36.0804
53 A' 3163.0531 0.2098
54 A' 3174.5737 11.3621
55 A' 3184.4526 15.1299
56 A' 3199.0764 5.1179
57 A' 3206.3622 2.8867
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney