WebMO Job Summary

175: C7H7F3Mo, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/genecp OPT FREQ Geom=Connectivity
Stoichiometry C7H7F3Mo(2-)
Symmetry C1
RB3LYP Energy -638.04062979 Hartree
ZPE 0.120365 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -637.909660 Hartree
Enthalpy -637.908716 Hartree
Free Energy -637.955747 Hartree
Cv 41.417 cal/mol-K
Entropy 98.985 cal/mol-K
Dipole Moment 4.8910 Debye
Server localhost (813)
CPU time 3294.9 sec

Geometry Sequence Energies

Step Energy  
0 -637.552775121  
1 -637.662435393  
2 -637.797089328  
3 -637.863836002  
4 -637.945094968  
5 -637.997006626  
6 -638.015075034  
7 -638.026539722  
8 -638.035769657  
9 -638.038636258  
10 -638.039699076  
11 -638.040267552  
12 -638.040524567  
13 -638.040592784  
14 -638.040614536  
15 -638.040629522  
16 -638.040625033  
17 -638.040625376  
18 -638.040632407  
19 -638.040629790  
20 -638.040629790  
21 -638.040629790  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.15573 0.03855100317
b 0.94200 0.03142173777
c 0.94107 0.03139071631

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -8.7691 0.0003
2 A 158.6738 4.9985
3 A 159.8353 5.0797
4 A 191.2188 0.1320
5 A 191.9704 0.1708
6 A 218.5497 2.5971
7 A 292.4621 0.1162
8 A 294.4272 0.3276
9 A 307.8268 1.1978
10 A 312.6107 2.8067
11 A 320.4559 2.4699
12 A 407.7121 58.9973
13 A 408.7810 55.4265
14 A 446.9168 1.2352
15 A 447.4681 33.2487
16 A 461.1078 11.3669
17 A 464.4488 208.5142
18 A 498.9326 1.6157
19 A 766.8313 187.1103
20 A 772.4321 17.1216
21 A 775.3279 12.4954
22 A 815.6274 0.0410
23 A 816.8055 0.4505
24 A 847.2194 1.2595
25 A 856.5847 0.0037
26 A 860.1472 0.3931
27 A 883.2662 2.9878
28 A 887.3146 0.5747
29 A 954.2508 28.1870
30 A 954.3376 28.2292
31 A 1173.2364 0.5218
32 A 1182.7124 0.4248
33 A 1260.8421 0.0062
34 A 1262.1153 0.0337
35 A 1391.3951 0.0010
36 A 1451.5131 1.8170
37 A 1451.9609 1.8478
38 A 1497.8900 0.4343
39 A 1500.7109 0.5393
40 A 1539.1564 1.1612
41 A 1541.9166 1.7906
42 A 3094.9956 0.1679
43 A 3096.0765 0.0600
44 A 3110.9691 1.4521
45 A 3111.4010 0.5449
46 A 3124.7125 368.3129
47 A 3124.8342 368.7817
48 A 3144.3025 1.4439
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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