WebMO Job Summary

591004: C8H6O2N2 tautomer of 1,4-phthalazinediol C2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C8H6N2O2
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -568.410968726 Hartree
ZPE 0.133771 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -568.268331 Hartree
Enthalpy -568.267387 Hartree
Free Energy -568.310645 Hartree
Cv 35.258 cal/mol-K
Entropy 91.044 cal/mol-K
Dipole Moment 0.3904 Debye
Server batch (604053)
CPU time 1901.5 sec

Geometry Sequence Energies

Step Energy  
0 -568.400066889  
1 -568.410759092  
2 -568.410923032  
3 -568.410959116  
4 -568.410963546  
5 -568.410967754  
6 -568.410968726  
7 -568.410968726  
8 -568.410968726  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.31155 0.04374859891
b 1.08171 0.03608196174
c 0.59377 0.01980603528

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B 104.7360 11.1640
2 A 119.8422 0.1041
3 B 192.8854 0.8313
4 A 239.7983 5.6570
5 B 265.9996 0.9431
6 A 376.7194 7.6504
7 A 402.8056 38.2630
8 B 421.9599 12.1396
9 B 454.4485 3.8573
10 A 476.1713 0.1119
11 B 540.9826 97.0133
12 A 555.2698 0.4571
13 A 599.3546 149.2504
14 B 623.2637 2.6905
15 A 681.5494 39.8318
16 A 720.8743 18.9298
17 B 721.9010 102.5415
18 A 796.2395 6.3032
19 B 799.4844 30.0949
20 B 809.9278 1.9208
21 B 837.8090 12.0492
22 A 919.7575 0.0937
23 B 991.2799 1.4827
24 A 1014.5954 0.0585
25 A 1051.1667 17.7160
26 A 1087.8682 24.8722
27 B 1101.2891 2.9977
28 B 1159.4983 23.4384
29 A 1191.4300 12.0342
30 A 1226.1856 41.3165
31 B 1277.9872 11.2490
32 B 1341.4040 10.3449
33 A 1374.0904 60.2110
34 A 1383.8379 148.8437
35 A 1428.1798 43.1006
36 B 1500.9046 0.0892
37 A 1524.1397 0.0034
38 B 1530.2072 11.6283
39 A 1632.3109 0.3734
40 B 1660.1185 31.7252
41 B 1774.8789 618.0821
42 A 1790.0012 6.6892
43 B 3194.9679 4.1753
44 A 3209.5212 14.4998
45 B 3228.7071 0.7905
46 A 3230.7780 6.7753
47 A 3575.3131 83.0567
48 B 3576.1178 13.3833
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK