WebMO Job Summary

117595: C7H8O anisole, Optimize + Vib Freq - Gaussian

Calculated Quantities

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Geometry Sequence
Step Energy  
0 -346.749765464  
1 -346.769409777  
2 -346.770989846  
3 -346.771307243  
4 -346.771315568  
5 -346.771316426  
6 -346.771316426  
7 -346.771316426  
Animation speed  
Loop  
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 -346.630826 Hartree
Enthalpy -346.629881 Hartree
Free Energy -346.668721 Hartree
Cv 26.261 cal/mol-K
Entropy 81.745 cal/mol-K
Rotational Constants
Constant Frequency (GHz) Frequency (cm-1)
a 5.03572 0.16797353855
b 1.56015 0.05204100231
c 1.20025 0.04003603053
Dipole Moment
1.3095 Debye
Partial Charges
Atom Symbol Charge
1 C -0.214081
2 O -0.506622
3 C 0.373928
4 C -0.195951
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 0.168654
15 H 0.151032
16 H 0.151032
Vibrational Modes
Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 93.3304 4.4455
2 A" 213.8274 0.3495
3 A' 259.6865 2.3843
4 A" 280.2033 0.6488
5 A" 425.2872 0.0049
6 A' 448.2262 0.8787
7 A" 522.1473 4.1442
8 A' 560.9327 5.8749
9 A' 629.7944 0.3674
10 A" 703.1479 10.8118
11 A" 767.8466 56.3805
12 A' 803.2264 14.3019
13 A" 831.5329 0.0050
14 A" 893.0135 7.6312
15 A" 956.0923 0.0385
16 A" 982.3554 0.3161
17 A' 1013.2746 0.6666
18 A' 1051.6433 2.3764
19 A' 1083.0328 49.7057
20 A' 1113.7858 8.8962
21 A" 1185.3891 0.7312
22 A' 1189.2011 2.4294
23 A' 1207.4718 11.6330
24 A' 1218.3605 6.7921
25 A' 1296.5578 222.1156
26 A' 1351.1218 18.6579
27 A' 1374.2816 19.0855
28 A' 1497.8963 13.5093
29 A' 1506.1945 6.2217
30 A" 1521.2140 5.1405
31 A' 1535.0121 45.2055
32 A' 1551.8283 59.8834
33 A' 1645.3271 17.6791
34 A' 1666.4507 68.8638
35 A' 3023.7522 52.3639
36 A" 3081.4654 46.3155
37 A' 3155.8815 27.1238
38 A' 3182.9678 1.9154
39 A' 3190.6429 16.2333
40 A' 3207.4159 30.4889
41 A' 3216.1503 11.6877
42 A' 3225.3615 8.7459
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)
Quote IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG.
Server chem344 (469214)
CPU time 475.1 sec