WebMO Job Summary
154582: C9H12O2N para, 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
9
H
12
NO
2
(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-554.985219914 Hartree
ZPE
0.198469 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-554.774884 Hartree
Enthalpy
-554.773939 Hartree
Free Energy
-554.826349 Hartree
C
v
43.830 cal/mol-K
Entropy
110.305 cal/mol-K
Dipole Moment
4.7323 Debye
Server
chem344 (727566)
CPU time
5295 sec
Geometry Sequence Energies
Step
Energy
0
-554.906467973
1
-554.957150309
2
-554.959519272
3
-554.982275921
4
-554.983700471
5
-554.974858474
6
-554.983929786
7
-554.984703337
8
-554.984937547
9
-554.985024459
10
-554.985079453
11
-554.985118807
12
-554.985133168
13
-554.985135556
14
-554.985137070
15
-554.985138724
16
-554.985141760
17
-554.985147899
18
-554.985154761
19
-554.985161629
20
-554.985185253
21
-554.985185787
22
-554.985207034
23
-554.985208076
24
-554.985218698
25
-554.985219573
26
-554.985218977
27
-554.985219932
28
-554.985219914
29
-554.985219914
30
-554.985219914
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.38297
0.07948732319
b
0.46663
0.01556510137
c
0.43119
0.01438295022
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
24.1931
0.7166
2
A
34.3372
0.0612
3
A
52.6992
3.1666
4
A
138.6117
0.9476
5
A
169.3706
3.2895
6
A
221.0492
1.1175
7
A
251.4586
0.0935
8
A
254.3113
2.2429
9
A
278.1234
4.4344
10
A
292.6251
0.7760
11
A
353.8735
0.1864
12
A
362.2383
6.5775
13
A
462.6409
0.6493
14
A
490.6698
1.0678
15
A
531.4767
1.3546
16
A
587.0182
1.3997
17
A
601.7140
4.1055
18
A
644.4614
37.9291
19
A
742.4965
8.8157
20
A
793.3443
1.1611
21
A
801.0614
46.2514
22
A
831.9369
100.4159
23
A
864.7774
61.2372
24
A
895.1318
36.5845
25
A
910.1248
155.9826
26
A
954.8406
5.4546
27
A
973.9178
5.4906
28
A
994.1768
16.0322
29
A
1007.9032
1.9900
30
A
1038.9394
22.3524
31
A
1054.9319
95.0020
32
A
1073.9027
12.0946
33
A
1096.3937
9.4429
34
A
1146.8505
93.6414
35
A
1150.4461
11.0679
36
A
1178.2778
2.4363
37
A
1217.1162
47.1029
38
A
1248.9658
11.8527
39
A
1301.6073
12.6979
40
A
1325.6499
11.1408
41
A
1361.4737
2.0036
42
A
1384.8923
256.1110
43
A
1416.0607
8.1931
44
A
1429.3102
4.8271
45
A
1450.2669
7.8798
46
A
1482.7119
79.8837
47
A
1497.8068
37.1794
48
A
1508.3532
5.8965
49
A
1511.9471
0.7538
50
A
1530.2378
19.9343
51
A
1536.3026
16.1139
52
A
1559.0212
57.8439
53
A
1665.0382
252.8353
54
A
1732.1434
237.9885
55
A
2959.0204
44.6681
56
A
3065.4457
5.9783
57
A
3068.0770
4.6589
58
A
3074.1932
6.3257
59
A
3141.3615
7.2678
60
A
3147.9943
10.0843
61
A
3149.1215
5.5999
62
A
3149.9813
9.3240
63
A
3220.3585
1.0206
64
A
3234.9093
6.7234
65
A
3241.5976
14.4475
66
A
3246.3680
6.0304
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL