WebMO Job Summary

155: C6H9O3NNi, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C6H9NNiO3
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -2022.69287944 Hartree
ZPE 0.147557 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2022.530755 Hartree
Enthalpy -2022.529810 Hartree
Free Energy -2022.588486 Hartree
Cv 48.525 cal/mol-K
Entropy 123.492 cal/mol-K
Dipole Moment 5.1946 Debye
Server localhost (9415)
CPU time 35889.6 sec

Geometry Sequence Energies

Step Energy  
0 -2015.00338624  
1 -2017.80393316  
2 -2020.31252025  
3 -2021.66157985  
4 -2022.07503946  
5 -2022.18515864  
6 -2022.23260722  
7 -2022.25053724  
8 -2022.27109382  
9 -2022.28438693  
10 -2022.28983012  
11 -2022.30313012  
12 -2022.32510925  
13 -2022.39534655  
14 -2022.43068187  
15 -2022.49606491  
16 -2022.57440354  
17 -2022.63774241  
18 -2022.65634127  
19 -2022.66210721  
20 -2022.66413350  
21 -2022.66653272  
22 -2022.66892012  
23 -2022.67189154  
24 -2022.67507642  
25 -2022.67860649  
26 -2022.68199900  
27 -2022.68464212  
28 -2022.68703143  
29 -2022.68861802  
30 -2022.68955274  
31 -2022.69006662  
32 -2022.69042880  
33 -2022.69066038  
34 -2022.69081436  
35 -2022.69092274  
36 -2022.69103911  
37 -2022.69119124  
38 -2022.69141636  
39 -2022.69160640  
40 -2022.69180267  
41 -2022.69195810  
42 -2022.69231814  
43 -2022.69257690  
44 -2022.69265427  
45 -2022.69274709  
46 -2022.69277406  
47 -2022.69279279  
48 -2022.69281397  
49 -2022.69281996  
50 -2022.69282494  
51 -2022.69282788  
52 -2022.69283177  
53 -2022.69283479  
54 -2022.69283704  
55 -2022.69284460  
56 -2022.69284766  
57 -2022.69285371  
58 -2022.69285796  
59 -2022.69286313  
60 -2022.69286743  
61 -2022.69287016  
62 -2022.69287210  
63 -2022.69287383  
64 -2022.69287391  
65 -2022.69287485  
66 -2022.69287563  
67 -2022.69287338  
68 -2022.69287536  
69 -2022.69287376  
70 -2022.69287530  
71 -2022.69287454  
72 -2022.69287732  
73 -2022.69287674  
74 -2022.69287970  
75 -2022.69287747  
76 -2022.69287882  
77 -2022.69287944  
78 -2022.69287944  
79 -2022.69287944  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.90397 0.03015319351
b 0.71837 0.02396224391
c 0.71760 0.02393655947

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 28.1678 0.0000
2 A 51.0565 0.6521
3 A 51.3712 0.6546
4 A 61.4133 0.8415
5 A 72.5145 0.0252
6 A 72.5763 0.0240
7 A 194.9820 0.2365
8 A 195.2261 0.2334
9 A 211.6017 0.8371
10 A 231.8895 0.0001
11 A 273.4881 0.0001
12 A 292.5394 2.5574
13 A 292.8753 2.5647
14 A 318.1243 0.1289
15 A 319.0859 0.1226
16 A 431.2548 0.2735
17 A 431.4716 0.2697
18 A 451.8643 1.3073
19 A 473.3167 40.1755
20 A 473.5342 38.7503
21 A 480.1478 5.3821
22 A 500.1833 7.3490
23 A 500.8830 8.6205
24 A 505.3567 6.3736
25 A 845.0069 53.0058
26 A 1026.9184 12.9200
27 A 1027.4462 12.9049
28 A 1078.5459 0.0001
29 A 1140.5996 2.7367
30 A 1141.0160 2.7566
31 A 1253.1388 1.3825
32 A 1289.4263 2.4599
33 A 1289.7173 2.4729
34 A 1465.6554 2.3392
35 A 1465.9094 2.3931
36 A 1505.9005 0.6021
37 A 1511.7578 0.0133
38 A 1513.4255 0.8863
39 A 1513.4498 0.8558
40 A 1535.1406 18.9568
41 A 1535.1715 18.9727
42 A 1540.2115 17.6777
43 A 2072.7018 1049.1202
44 A 2073.1010 1047.5817
45 A 2149.0227 208.3397
46 A 3003.0691 21.0039
47 A 3003.3192 20.9319
48 A 3012.4164 170.3002
49 A 3121.4779 5.6733
50 A 3121.6111 5.6718
51 A 3125.2518 29.5831
52 A 3161.9681 0.0042
53 A 3166.2562 14.2217
54 A 3166.3318 14.1915
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS.