WebMO Job Summary

590164: C6H5N2(+1) phenyl diazonium (in water), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C6H5N2(1+)
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -340.92763935 Hartree
ZPE 0.099596 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -340.821897 Hartree
Enthalpy -340.820953 Hartree
Free Energy -340.857708 Hartree
Cv 23.330 cal/mol-K
Entropy 77.358 cal/mol-K
Dipole Moment 1.1992 Debye
Server batch (603213)
CPU time 943.5 sec

Geometry Sequence Energies

Step Energy  
0 -340.901185854  
1 -340.926520522  
2 -340.927533617  
3 -340.927630818  
4 -340.927639350  
5 -340.927639350  
6 -340.927639350  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.49963 0.18344791049
b 1.60440 0.05351702343
c 1.24206 0.04143066201

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B1 140.8863 0.0003
2 B2 170.3380 0.7775
3 B1 392.2219 0.0936
4 A2 398.7423 0.0000
5 A1 464.2282 12.0163
6 B2 552.5683 0.0308
7 B1 558.5652 17.9613
8 B2 627.7763 0.0792
9 B1 666.7418 26.5778
10 B1 772.4753 64.4776
11 A1 775.8150 0.0009
12 A2 846.4582 0.0000
13 B1 973.6494 3.6893
14 A2 1000.4278 0.0000
15 A1 1012.8467 5.6449
16 B1 1037.5849 0.1119
17 A1 1043.5832 0.9275
18 B2 1124.7877 8.8862
19 A1 1145.8367 230.0985
20 B2 1202.0365 1.7719
21 A1 1216.4899 0.5281
22 B2 1361.2663 2.9302
23 B2 1382.3509 41.1714
24 B2 1499.4642 29.5728
25 A1 1506.1837 3.8230
26 B2 1619.8070 0.1508
27 A1 1623.2012 194.1396
28 A1 2364.5760 571.5908
29 A1 3228.4001 1.7947
30 B2 3240.1664 1.5826
31 A1 3244.8644 0.8414
32 B2 3261.6147 3.7010
33 A1 3261.6358 3.6949
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954