WebMO Job Summary
154580: C9H12O2N ortho 1, 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
9
H
12
NO
2
(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-554.977440655 Hartree
ZPE
0.198634 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-554.766745 Hartree
Enthalpy
-554.765801 Hartree
Free Energy
-554.817721 Hartree
C
v
44.309 cal/mol-K
Entropy
109.276 cal/mol-K
Dipole Moment
4.8158 Debye
Server
chem344 (727564)
CPU time
6810.7 sec
Geometry Sequence Energies
Step
Energy
0
-554.710422283
1
-554.889552780
2
-554.940083876
3
-554.937821631
4
-554.960982557
5
-554.967414790
6
-554.962569514
7
-554.968208149
8
-554.971179780
9
-554.972578677
10
-554.973982128
11
-554.974972848
12
-554.976141759
13
-554.976906343
14
-554.977069525
15
-554.977062731
16
-554.977142950
17
-554.977174818
18
-554.977213323
19
-554.977262832
20
-554.977319807
21
-554.977348813
22
-554.977363073
23
-554.977374191
24
-554.977410486
25
-554.977431718
26
-554.977437021
27
-554.977438850
28
-554.977440267
29
-554.977440655
30
-554.977440655
31
-554.977440655
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.22681
0.04092197676
b
0.90293
0.03011850285
c
0.69272
0.02310665200
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
37.3541
8.5461
2
A
46.0896
3.6874
3
A
63.2733
5.5351
4
A
119.9465
3.4177
5
A
159.4174
2.1065
6
A
213.1987
14.3500
7
A
238.3625
32.8052
8
A
256.1712
1.9343
9
A
280.9329
4.0857
10
A
285.7693
26.8932
11
A
324.6901
2.9183
12
A
363.5684
5.9568
13
A
370.8730
37.8302
14
A
465.7999
2.2587
15
A
488.1746
27.8309
16
A
549.3331
20.0901
17
A
615.1199
6.1236
18
A
667.2764
21.2561
19
A
704.0421
46.9390
20
A
760.5531
112.5947
21
A
780.2286
1.6331
22
A
806.2870
104.9161
23
A
869.1711
28.7049
24
A
912.3792
2.3807
25
A
952.1041
1.8745
26
A
969.4347
10.1021
27
A
976.4077
6.1799
28
A
1013.0909
2.6469
29
A
1028.5393
3.0065
30
A
1043.9732
11.0782
31
A
1054.6929
3.6232
32
A
1084.5568
33.7064
33
A
1107.2274
0.3540
34
A
1135.5842
51.9399
35
A
1169.4080
8.4717
36
A
1202.3069
47.3009
37
A
1215.1649
1.8915
38
A
1228.2023
3.4545
39
A
1304.7446
7.4611
40
A
1328.4258
78.6652
41
A
1357.9129
243.6163
42
A
1393.6560
9.4794
43
A
1425.3447
15.8071
44
A
1426.3863
4.9312
45
A
1452.2293
14.9331
46
A
1462.5007
43.4666
47
A
1509.5242
160.4420
48
A
1512.8542
76.6300
49
A
1524.9131
45.2432
50
A
1535.4281
29.9630
51
A
1539.0755
30.2061
52
A
1562.3473
14.7100
53
A
1666.9139
80.9292
54
A
1777.4513
211.1252
55
A
3044.2146
3.2945
56
A
3062.1116
8.0086
57
A
3071.0699
6.3924
58
A
3131.3538
10.2998
59
A
3146.4339
2.7383
60
A
3151.2834
10.0203
61
A
3153.3857
4.6789
62
A
3197.0862
8.1705
63
A
3210.6255
0.1496
64
A
3220.5347
0.9802
65
A
3222.5405
2.8354
66
A
3241.3418
2.2227
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM.