WebMO Job Summary
154581: C9H12O2N meta 1, 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
-554.975829451 Hartree
ZPE
0.198178 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-554.765909 Hartree
Enthalpy
-554.764964 Hartree
Free Energy
-554.816383 Hartree
C
v
43.861 cal/mol-K
Entropy
108.219 cal/mol-K
Dipole Moment
5.1097 Debye
Server
chem344 (727565)
CPU time
7355.2 sec
Geometry Sequence Energies
Step
Energy
0
-554.896889114
1
-554.946806200
2
-554.948530934
3
-554.970558634
4
-554.961724908
5
-554.972876483
6
-554.971970254
7
-554.973773147
8
-554.974480508
9
-554.974925121
10
-554.975007761
11
-554.975107036
12
-554.975153704
13
-554.975175782
14
-554.975177742
15
-554.975177841
16
-554.975177261
17
-554.975175672
18
-554.975175539
19
-554.975161030
20
-554.975170687
21
-554.975177511
22
-554.975177479
23
-554.975176938
24
-554.975176704
25
-554.975180971
26
-554.975236682
27
-554.974564257
28
-554.975254139
29
-554.975572554
30
-554.964223304
31
-554.975611136
32
-554.974769579
33
-554.974930271
34
-554.975694419
35
-554.975790208
36
-554.975819740
37
-554.975828238
38
-554.975829182
39
-554.975829447
40
-554.975829451
41
-554.975829451
42
-554.975829451
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.63194
0.05443565895
b
0.59354
0.01979836331
c
0.45957
0.01532960512
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
34.6634
0.3106
2
A
40.9701
1.0693
3
A
94.6467
3.9387
4
A
120.2460
3.0396
5
A
158.5276
0.8156
6
A
235.8707
1.7985
7
A
248.4726
0.0790
8
A
284.2674
2.5568
9
A
287.7598
0.0870
10
A
324.1853
3.4472
11
A
342.7126
0.8177
12
A
386.7696
5.5352
13
A
449.3210
0.8896
14
A
465.5003
1.8015
15
A
528.6650
6.1165
16
A
566.2331
5.1004
17
A
586.1185
6.1192
18
A
639.8509
3.2046
19
A
692.7535
43.2176
20
A
756.9297
8.8154
21
A
806.8149
42.8002
22
A
831.3274
155.6791
23
A
890.6325
23.6361
24
A
910.8037
8.4279
25
A
931.7929
49.1287
26
A
945.7306
5.7223
27
A
978.7081
0.4489
28
A
1005.2156
6.3774
29
A
1021.6287
7.0056
30
A
1049.8383
2.7311
31
A
1072.4313
11.7370
32
A
1096.4024
21.7517
33
A
1115.4041
38.4864
34
A
1121.3445
66.8938
35
A
1139.7210
2.1390
36
A
1167.0333
19.2067
37
A
1213.9581
4.8078
38
A
1229.2665
8.3952
39
A
1320.7231
9.4973
40
A
1333.6800
1.3403
41
A
1343.3730
4.6177
42
A
1383.2117
210.9402
43
A
1399.1761
6.6989
44
A
1434.3167
4.4082
45
A
1451.8517
49.6087
46
A
1456.8800
29.2027
47
A
1496.2170
138.1018
48
A
1510.5815
2.2178
49
A
1522.0836
5.2017
50
A
1533.5150
17.9488
51
A
1537.8767
8.9851
52
A
1588.8787
40.4841
53
A
1637.2265
41.2857
54
A
1738.3491
225.6766
55
A
2926.8948
50.3936
56
A
3033.7196
3.3033
57
A
3053.0067
13.8866
58
A
3056.7902
5.2775
59
A
3119.1790
9.6246
60
A
3122.3113
23.2296
61
A
3144.6308
1.8913
62
A
3148.0244
15.0222
63
A
3201.2338
0.2626
64
A
3232.5058
4.9679
65
A
3244.6889
18.1473
66
A
3246.6194
12.5426
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL