WebMO Job Summary

385123: C9H9O3(-1) 2-(p-tolyloxy)acetate C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C9H9O3(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -574.291208504 Hartree
ZPE 0.160771 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -574.119090 Hartree
Enthalpy -574.118145 Hartree
Free Energy -574.169859 Hartree
Cv 40.771 cal/mol-K
Entropy 108.841 cal/mol-K
Dipole Moment 15.7615 Debye
Server class (386706)
CPU time 13298.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -574.290938337  
1 -574.291053665  
2 -574.273120447  
3 -574.291196710  
4 -574.291200871  
5 -574.291201259  
6 -574.291201827  
7 -574.291202893  
8 -574.291204189  
9 -574.291205626  
10 -574.291206834  
11 -574.291208206  
12 -574.291208504  
13 -574.291208504  
14 -574.291208504  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.52436 0.11755999546
b 0.37515 0.01251365703
c 0.34050 0.01135785744

Partial Charges

Atom Symbol Charge
1 C -0.450250  
2 C 0.539012  
3 C -0.217594  
4 C 0.140449  
5 C 0.292541  
6 C -0.430163  
7 C -0.374835  
8 H 0.055210  
9 H 0.095866  
10 O -0.379993  
11 C -0.164078  
12 C 0.481033  
13 O -0.625838  
14 O -0.636692  
15 H 0.098436  
16 H 0.098422  
17 H 0.086369  
18 H 0.058212  
19 H 0.102340  
20 H 0.115754  
21 H 0.115801  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 37.5837 1.9855
2 A 38.8695 0.0961
3 A 45.3119 2.4239
4 A 95.9187 2.5217
5 A 130.9995 6.6661
6 A 159.4407 0.9115
7 A 215.1285 3.2967
8 A 292.8444 0.5356
9 A 320.5238 3.2455
10 A 371.1674 1.1832
11 A 427.0932 0.0022
12 A 507.5900 0.4617
13 A 519.9154 4.9412
14 A 520.3087 17.8713
15 A 609.2109 5.8912
16 A 655.0592 4.8205
17 A 683.7167 41.4391
18 A 716.3279 1.8800
19 A 768.1621 35.8117
20 A 817.4416 9.1617
21 A 835.0143 45.4055
22 A 855.9825 14.6231
23 A 902.0409 25.4867
24 A 929.7616 0.3057
25 A 956.7178 0.3497
26 A 995.8767 57.4005
27 A 1011.0709 0.0500
28 A 1012.6156 87.8731
29 A 1026.4993 2.3992
30 A 1059.6565 1.7768
31 A 1134.6963 12.4981
32 A 1191.8893 38.5014
33 A 1224.5169 5.4033
34 A 1244.7918 3.6118
35 A 1274.2427 342.9437
36 A 1323.1654 162.0791
37 A 1338.6680 64.2487
38 A 1340.0678 1.2344
39 A 1359.4157 174.7620
40 A 1410.3842 0.2966
41 A 1445.0398 14.9349
42 A 1464.1599 28.5923
43 A 1484.8321 4.6376
44 A 1499.2327 4.9737
45 A 1544.0524 164.0576
46 A 1598.8320 31.4093
47 A 1650.0616 76.5166
48 A 1688.0832 607.2077
49 A 3001.3949 88.7988
50 A 3008.8004 28.5719
51 A 3037.5275 31.5206
52 A 3057.2105 38.1040
53 A 3076.4253 24.7048
54 A 3131.8447 34.7559
55 A 3135.1057 31.7060
56 A 3181.5927 7.5477
57 A 3206.4162 5.0496
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant