WebMO Job Summary
162: C6H9O3PNi, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
9
NiO
3
P
Symmetry
C3
Basis
6-31G(d)
RB3LYP Energy
-2309.33281944 Hartree
ZPE
0.139169 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2309.177645 Hartree
Enthalpy
-2309.176701 Hartree
Free Energy
-2309.238005 Hartree
C
v
52.953 cal/mol-K
Entropy
129.025 cal/mol-K
Dipole Moment
5.0093 Debye
Server
localhost (12457)
CPU time
1273.3 sec
Geometry Sequence Energies
Step
Energy
0
-2309.33270952
1
-2309.33281165
2
-2309.33281697
3
-2309.33281741
4
-2309.33281753
5
-2309.33281777
6
-2309.33281798
7
-2309.33281824
8
-2309.33281850
9
-2309.33281877
10
-2309.33281904
11
-2309.33281928
12
-2309.33281944
13
-2309.33281944
14
-2309.33281944
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.82133
0.02739661983
b
0.58892
0.01964425669
c
0.58892
0.01964425669
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
17.0934
0.0000
2
E
52.6169
0.2897
3
E
52.6171
0.2898
4
E
65.6250
0.0037
5
E
65.6251
0.0037
6
A
67.3350
0.3769
7
E
155.8508
0.2583
8
E
155.8517
0.2583
9
A
188.0333
0.0000
10
A
206.1796
0.0007
11
E
206.9388
0.0009
12
E
206.9389
0.0009
13
E
244.7925
0.1860
14
E
244.7933
0.1861
15
A
246.5979
0.0000
16
A
335.9999
17.1468
17
E
350.1006
7.9816
18
E
350.1008
7.9820
19
A
454.8049
9.1648
20
E
478.6997
32.9233
21
E
478.6998
32.9232
22
A
493.8907
8.6510
23
E
495.7569
10.1241
24
E
495.7570
10.1237
25
A
661.4670
12.5614
26
E
724.2361
10.9706
27
E
724.2363
10.9698
28
A
810.1112
0.0000
29
E
873.3257
4.4460
30
E
873.3259
4.4456
31
E
979.1911
23.0306
32
E
979.1913
23.0317
33
A
992.8221
178.0346
34
E
1354.7408
10.8452
35
E
1354.7408
10.8452
36
A
1377.0215
0.6295
37
A
1484.6151
0.0001
38
E
1491.8106
0.4986
39
E
1491.8106
0.4985
40
E
1499.1772
14.0335
41
E
1499.1772
14.0331
42
A
1510.9717
3.1641
43
E
2083.8687
989.4316
44
E
2083.8687
989.4512
45
A
2147.1549
337.0823
46
E
3050.1226
6.1412
47
E
3050.1226
6.1415
48
A
3050.9663
27.4324
49
E
3130.7786
0.3240
50
E
3130.7786
0.3239
51
A
3132.2767
34.2527
52
A
3144.7592
0.0004
53
E
3145.3049
5.7967
54
E
3145.3049
5.7963
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