WebMO Job Summary
155: C6H9O3NNi, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
9
NNiO
3
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
C
v
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
None
Loop
Cycle
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.