WebMO Job Summary
157: C5H3O3NNi, Optimize + Vib Freq - Gaussian
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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
5
H
3
NNiO
3
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
C
v
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
None
Loop
Cycle
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