WebMO Job Summary

54321: C7H8O anisole Cs, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H8O
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -346.771316426 Hartree
ZPE 0.133643 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -346.630825 Hartree
Enthalpy -346.629881 Hartree
Free Energy -346.668721 Hartree
Cv 26.261 cal/mol-K
Entropy 81.745 cal/mol-K
Dipole Moment 1.3095 Debye
Server batch (55832)
CPU time 577.6 sec

Geometry Sequence Energies

Step Energy  
0 -346.749768269  
1 -346.769424142  
2 -346.770989457  
3 -346.771307354  
4 -346.771315571  
5 -346.771316426  
6 -346.771316426  
7 -346.771316426  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.03572 0.16797353855
b 1.56016 0.05204133588
c 1.20025 0.04003603053

Partial Charges

Atom Symbol Charge
1 C -0.214081  
2 O -0.506620  
3 C 0.373927  
4 C -0.195952  
5 C -0.136746  
6 C -0.133689  
7 C -0.133029  
8 C -0.171533  
9 H 0.136149  
10 H 0.129167  
11 H 0.124419  
12 H 0.128094  
13 H 0.129176  
14 H 0.168652  
15 H 0.151033  
16 H 0.151033  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 93.3238 4.4455
2 A" 213.8233 0.3493
3 A' 259.6879 2.3842
4 A" 280.2110 0.6490
5 A" 425.2871 0.0049
6 A' 448.2271 0.8786
7 A" 522.1469 4.1443
8 A' 560.9328 5.8749
9 A' 629.7944 0.3674
10 A" 703.1477 10.8119
11 A" 767.8467 56.3804
12 A' 803.2264 14.3022
13 A" 831.5325 0.0050
14 A" 893.0135 7.6311
15 A" 956.0922 0.0385
16 A" 982.3555 0.3161
17 A' 1013.2748 0.6666
18 A' 1051.6442 2.3754
19 A' 1083.0389 49.7045
20 A' 1113.7858 8.8962
21 A" 1185.3928 0.7313
22 A' 1189.2015 2.4293
23 A' 1207.4713 11.6328
24 A' 1218.3614 6.7918
25 A' 1296.5565 222.1214
26 A' 1351.1216 18.6550
27 A' 1374.2819 19.0854
28 A' 1497.8986 13.5110
29 A' 1506.1947 6.2257
30 A" 1521.2232 5.1406
31 A' 1535.0053 45.1861
32 A' 1551.8280 59.8963
33 A' 1645.3274 17.6799
34 A' 1666.4511 68.8623
35 A' 3023.7702 52.3682
36 A" 3081.4959 46.3139
37 A' 3155.8281 27.1211
38 A' 3182.9681 1.9154
39 A' 3190.6434 16.2338
40 A' 3207.4161 30.4897
41 A' 3216.1507 11.6865
42 A' 3225.3650 8.7468
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP