WebMO Job Summary

157: C5H3O3NNi, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H3NNiO3
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1980.97406219 Hartree
ZPE 0.070393 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1980.891404 Hartree
Enthalpy -1980.890459 Hartree
Free Energy -1980.944620 Hartree
Cv 38.650 cal/mol-K
Entropy 113.991 cal/mol-K
Dipole Moment 6.9083 Debye
Server localhost (9581)
CPU time 6825.9 sec

Geometry Sequence Energies

Step Energy  
0 -1972.33665685  
1 -1975.41051542  
2 -1978.25868215  
3 -1979.84226228  
4 -1980.32440774  
5 -1980.45014761  
6 -1980.49119089  
7 -1980.51040059  
8 -1980.53145516  
9 -1980.54780155  
10 -1980.55740270  
11 -1980.57136681  
12 -1980.59500863  
13 -1980.63485799  
14 -1980.66975049  
15 -1980.73987153  
16 -1980.73574757  
17 -1980.80195628  
18 -1980.85291830  
19 -1980.87730842  
20 -1980.92718935  
21 -1980.94551482  
22 -1980.96059773  
23 -1980.96525000  
24 -1980.96773815  
25 -1980.96956044  
26 -1980.97012528  
27 -1980.97049991  
28 -1980.97073358  
29 -1980.97123647  
30 -1980.97194817  
31 -1980.97254466  
32 -1980.97299177  
33 -1980.97328118  
34 -1980.97352824  
35 -1980.97371527  
36 -1980.97383028  
37 -1980.97388044  
38 -1980.97390228  
39 -1980.97391722  
40 -1980.97392902  
41 -1980.97394044  
42 -1980.97395209  
43 -1980.97396786  
44 -1980.97399012  
45 -1980.97401791  
46 -1980.97404107  
47 -1980.97405480  
48 -1980.97406040  
49 -1980.97406188  
50 -1980.97406219  
51 -1980.97406219  
52 -1980.97406219  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.08294 0.03612299013
b 0.65560 0.02186846208
c 0.65519 0.02185478595

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -7.5006 0.0000
2 A 41.8537 2.3029
3 A 42.0790 2.3056
4 A 64.6180 0.1066
5 A 64.6440 0.1104
6 A 65.3591 1.1006
7 A 145.3729 0.7021
8 A 145.4214 0.6988
9 A 233.1304 0.0000
10 A 272.7071 6.5611
11 A 307.1577 1.9564
12 A 307.2699 1.9455
13 A 399.1221 0.7933
14 A 399.1806 0.7915
15 A 442.9194 12.2085
16 A 460.5573 48.0523
17 A 461.0552 46.3665
18 A 480.8011 4.7544
19 A 485.2606 3.8425
20 A 485.6753 5.0397
21 A 958.5411 4.7815
22 A 1068.6251 3.6264
23 A 1068.6580 3.6242
24 A 1435.6335 0.7247
25 A 1494.6587 11.3711
26 A 1494.6954 11.3701
27 A 2090.2935 1080.7489
28 A 2090.3818 1081.2358
29 A 2157.8938 308.4668
30 A 2388.4587 29.2818
31 A 3065.3631 4.0177
32 A 3140.7432 0.2136
33 A 3140.8313 0.2126
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES