WebMO Job Summary

288: C7H5O2Co, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=tight FREQ Geom=Connectivity
Stoichiometry C7H5CoO2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1802.87780849 Hartree
ZPE 0.101648 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1802.766845 Hartree
Enthalpy -1802.765901 Hartree
Free Energy -1802.813006 Hartree
Cv 33.936 cal/mol-K
Entropy 99.140 cal/mol-K
Dipole Moment 2.9169 Debye
Server localhost (467)
CPU time 4135.6 sec

Geometry Sequence Energies

Step Energy  
0 -1802.87779048  
1 -1802.87779057  
2 -1802.87779063  
3 -1802.87779064  
4 -1802.87779065  
5 -1802.87779066  
6 -1802.87779066  
7 -1802.87779066  
8 -1802.87779066  
9 -1802.87779067  
10 -1802.87779070  
11 -1802.87779071  
12 -1802.87779076  
13 -1802.87779084  
14 -1802.87779105  
15 -1802.87779139  
16 -1802.87779181  
17 -1802.87779224  
18 -1802.87779362  
19 -1802.87779505  
20 -1802.87779694  
21 -1802.87780505  
22 -1802.87780660  
23 -1802.87780723  
24 -1802.87780780  
25 -1802.87780822  
26 -1802.87780842  
27 -1802.87780846  
28 -1802.87780848  
29 -1802.87780849  
30 -1802.87780849  
31 -1802.87780849  
32 -1802.87780849  
33 -1802.87780849  
34 -1802.87780849  
35 -1802.87780849  
36 -1802.87780849  
37 -1802.87780849  
38 -1802.87780849  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.68520 0.05621222132
b 1.26517 0.04220152863
c 0.86803 0.02895436416

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 10.0045 0.0044
2 A 99.7192 0.2878
3 A 103.0563 0.0373
4 A 117.0111 0.0908
5 A 327.0041 0.2636
6 A 345.5374 1.9365
7 A 350.3004 0.0575
8 A 367.3441 0.9778
9 A 459.2346 7.0689
10 A 508.5993 3.1729
11 A 522.8462 23.7710
12 A 578.9133 42.8176
13 A 595.0828 0.3277
14 A 600.3258 0.2104
15 A 628.3374 45.1380
16 A 799.0702 0.3030
17 A 817.2779 42.8178
18 A 847.8595 0.0169
19 A 852.3081 0.2686
20 A 873.5582 2.7058
21 A 917.8173 0.5668
22 A 928.5811 5.5005
23 A 1017.5213 5.6350
24 A 1049.0749 11.1528
25 A 1086.0194 0.0507
26 A 1087.8344 0.1688
27 A 1142.9727 0.8012
28 A 1302.0201 0.0033
29 A 1397.1815 0.5121
30 A 1406.7165 2.5456
31 A 1458.6788 4.5258
32 A 1497.0158 1.2206
33 A 2072.7893 896.6429
34 A 2118.8849 765.8221
35 A 3254.6533 0.2988
36 A 3255.4786 0.3560
37 A 3266.6621 1.8677
38 A 3273.7571 0.9399
39 A 3281.0780 1.6502
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY