WebMO Job Summary
154583: C9H12O2N ortho 2, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
9
H
12
NO
2
(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-554.980332713 Hartree
ZPE
0.198549 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-554.769905 Hartree
Enthalpy
-554.768961 Hartree
Free Energy
-554.820346 Hartree
C
v
43.948 cal/mol-K
Entropy
108.150 cal/mol-K
Dipole Moment
5.7976 Debye
Server
chem344 (727567)
CPU time
5186.3 sec
Geometry Sequence Energies
Step
Energy
0
-554.960206351
1
-554.974239876
2
-554.974340741
3
-554.967038269
4
-554.976088719
5
-554.977295796
6
-554.977422962
7
-554.977505207
8
-554.977887521
9
-554.946478054
10
-554.977970437
11
-554.978613929
12
-554.851296163
13
-554.978777659
14
-554.979330982
15
-554.979982085
16
-554.980027582
17
-554.980213971
18
-554.980305848
19
-554.980324644
20
-554.980331047
21
-554.980332713
22
-554.980332657
23
-554.980332713
24
-554.980332713
25
-554.980332713
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.12601
0.03755965068
b
0.89110
0.02972389652
c
0.60493
0.02017829281
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
39.9378
0.4737
2
A
58.6443
0.1260
3
A
69.5974
4.0896
4
A
130.7685
2.8559
5
A
160.3810
3.3438
6
A
216.0859
0.0982
7
A
233.4987
1.0407
8
A
251.5751
0.2374
9
A
265.5450
4.0619
10
A
285.7423
6.1227
11
A
323.7767
3.2002
12
A
396.1369
5.4191
13
A
426.5608
6.7435
14
A
483.0274
5.0741
15
A
502.9950
11.8093
16
A
572.8694
6.6998
17
A
619.4183
1.7856
18
A
664.1432
45.8761
19
A
738.3231
6.9060
20
A
760.9484
15.3238
21
A
815.0801
181.0370
22
A
842.6198
23.0021
23
A
866.9712
28.5704
24
A
918.3012
18.9754
25
A
925.9385
33.1243
26
A
954.4658
1.7711
27
A
973.8005
1.9940
28
A
1014.8570
2.7666
29
A
1030.1532
10.4303
30
A
1057.1209
45.3167
31
A
1059.5553
3.0565
32
A
1066.5060
7.9855
33
A
1092.4763
24.2918
34
A
1128.5949
91.3483
35
A
1159.2830
9.6811
36
A
1188.8631
16.1963
37
A
1201.2853
6.1389
38
A
1221.6462
24.6280
39
A
1311.8850
26.5585
40
A
1322.7181
3.0051
41
A
1357.9164
79.4481
42
A
1380.1537
118.9744
43
A
1420.6093
9.6611
44
A
1426.4425
5.3871
45
A
1446.8201
25.2093
46
A
1459.4188
37.4281
47
A
1507.8568
273.7869
48
A
1510.1125
37.1340
49
A
1511.6813
13.3215
50
A
1526.3647
12.0226
51
A
1536.0535
35.2361
52
A
1568.0239
14.2501
53
A
1661.5243
106.9474
54
A
1729.6889
259.5773
55
A
3020.4390
24.2130
56
A
3063.0698
8.7427
57
A
3070.9540
6.5447
58
A
3093.0881
2.9246
59
A
3139.2567
10.6027
60
A
3142.7928
6.3368
61
A
3149.9347
9.7699
62
A
3159.8830
5.0331
63
A
3212.2360
0.1967
64
A
3229.3411
8.3469
65
A
3234.5150
1.6433
66
A
3242.8649
5.8115
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161