WebMO Job Summary

608481: C10H7O3N, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C10H7NO3
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -665.582013049 Hartree
ZPE 0.154151 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -665.417159 Hartree
Enthalpy -665.416215 Hartree
Free Energy -665.465959 Hartree
Cv 41.041 cal/mol-K
Entropy 104.695 cal/mol-K
Dipole Moment 5.1438 Debye
Server batch (621512)
CPU time 6356 sec

Geometry Sequence Energies

Step Energy  
0 -665.493066139  
1 -665.545495392  
2 -665.568108210  
3 -665.580341524  
4 -665.581532928  
5 -665.578588925  
6 -665.579851236  
7 -665.581913808  
8 -665.581980621  
9 -665.582010544  
10 -665.582011477  
11 -665.582013012  
12 -665.582013049  
13 -665.582013049  
14 -665.582013049  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.78982 0.09305837841
b 0.30032 0.01001759691
c 0.27286 0.00910162990

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 45.6425 0.2876
2 A 61.2352 1.2424
3 A 70.4302 0.1200
4 A 111.4035 1.2612
5 A 183.8390 2.7317
6 A 251.8056 1.1268
7 A 267.7404 0.0032
8 A 338.8353 0.5544
9 A 421.0339 0.0619
10 A 430.9015 0.9159
11 A 499.0051 8.7790
12 A 514.0353 4.0512
13 A 540.3568 1.4464
14 A 617.7168 13.8835
15 A 642.5961 0.4123
16 A 657.0327 0.8345
17 A 706.9977 10.8240
18 A 726.6545 0.4239
19 A 732.3080 2.5952
20 A 762.1820 43.7630
21 A 796.0800 34.3431
22 A 848.1036 3.7961
23 A 851.0281 2.4429
24 A 863.5543 64.8681
25 A 876.8047 25.9294
26 A 890.3904 24.0489
27 A 940.9427 13.7883
28 A 979.3870 0.1771
29 A 990.7942 0.7006
30 A 1033.2646 0.1943
31 A 1048.4531 11.7412
32 A 1095.1979 34.6166
33 A 1132.3375 19.8028
34 A 1136.6893 53.2885
35 A 1140.3646 11.4720
36 A 1213.9660 70.1686
37 A 1218.3332 18.9113
38 A 1268.8948 6.6988
39 A 1330.1551 1.8764
40 A 1347.9646 0.1469
41 A 1364.9287 4.9617
42 A 1393.1886 525.3451
43 A 1402.1467 3.6522
44 A 1464.3144 3.5951
45 A 1531.7448 1.3300
46 A 1564.1972 25.0743
47 A 1606.3682 93.1078
48 A 1632.3729 36.7667
49 A 1657.9705 100.1534
50 A 1664.8161 101.8653
51 A 3206.4844 7.5464
52 A 3210.4191 7.6737
53 A 3251.2521 0.1357
54 A 3251.3608 1.4070
55 A 3271.9156 0.8134
56 A 3298.4072 0.0841
57 A 3308.2387 0.7392
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU