WebMO Job Summary

146420: C7H7OF 4-fluoroanisole, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C7H7FO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -446.146797194 Hartree
ZPE 0.124174 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -446.014887 Hartree
Enthalpy -446.013943 Hartree
Free Energy -446.055074 Hartree
Cv 29.465 cal/mol-K
Entropy 86.568 cal/mol-K
Dipole Moment 2.5235 Debye
Server class (147405)
CPU time 2743 sec

Geometry Sequence Energies

Step Energy (au)  
0 -446.112308416  
1 -446.141793441  
2 -446.146481641  
3 -446.146770913  
4 -446.146795558  
5 -446.146797194  
6 -446.146797194  
7 -446.146797194  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.92530 0.16429032381
b 0.96881 0.03231602311
c 0.81376 0.02714411181

Partial Charges

Atom Symbol Charge
1 C -0.144235  
2 O -0.450126  
3 C 0.334127  
4 C -0.236929  
5 C 0.102199  
6 C 0.060959  
7 C -0.148923  
8 C 0.050814  
9 H 0.090010  
10 H 0.098717  
11 F -0.351484  
12 H 0.100269  
13 H 0.095350  
14 H 0.137371  
15 H 0.130940  
16 H 0.130940  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 79.7920 2.0184
2 A" 156.6769 3.0408
3 A' 233.4937 1.8744
4 A" 243.9700 0.5510
5 A" 374.2015 0.1315
6 A' 380.3712 1.8860
7 A' 432.5195 3.1032
8 A" 434.9603 0.0002
9 A" 520.8861 19.3030
10 A' 531.7674 0.1416
11 A' 650.2351 0.2178
12 A" 712.7149 0.0177
13 A' 730.9466 60.7655
14 A" 802.5999 3.1550
15 A" 844.6745 67.8392
16 A' 852.3274 6.6499
17 A" 926.3450 1.0827
18 A" 953.1006 0.0156
19 A' 1024.8571 1.1247
20 A' 1059.4247 60.5345
21 A' 1119.5109 13.1211
22 A" 1171.1625 0.9524
23 A' 1172.5779 2.4524
24 A' 1204.0360 15.3466
25 A' 1233.4664 225.2633
26 A' 1272.7315 108.6963
27 A' 1322.5976 0.6009
28 A' 1333.4765 24.7285
29 A' 1449.3685 1.8109
30 A' 1475.6276 12.6450
31 A" 1493.9411 9.0004
32 A' 1504.9217 33.9729
33 A' 1541.8266 255.1367
34 A' 1633.4060 5.0951
35 A' 1650.8686 1.4529
36 A' 3003.3983 50.0806
37 A" 3059.6279 35.8891
38 A' 3130.5721 18.8589
39 A' 3186.0834 4.8882
40 A' 3191.2570 3.1587
41 A' 3199.9974 1.7635
42 A' 3209.5943 2.7755
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I WANT IT ALL - RICH, THIN, AND CHOCOLATE.