WebMO Job Summary
154584: C9H12O2N meta 2, 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
-554.975876728 Hartree
ZPE
0.198031 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-554.765957 Hartree
Enthalpy
-554.765012 Hartree
Free Energy
-554.816921 Hartree
C
v
44.005 cal/mol-K
Entropy
109.252 cal/mol-K
Dipole Moment
4.6077 Debye
Server
chem344 (727568)
CPU time
2824.8 sec
Geometry Sequence Energies
Step
Energy
0
-554.962502814
1
-554.972873812
2
-554.975382064
3
-554.975643732
4
-554.975791384
5
-554.975833274
6
-554.975869174
7
-554.975875373
8
-554.975876358
9
-554.975876621
10
-554.975876728
11
-554.975876728
12
-554.975876728
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.79993
0.06003920219
b
0.53526
0.01785435176
c
0.46087
0.01537296846
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
32.0655
1.3044
2
A
36.8794
0.3063
3
A
98.2690
3.5031
4
A
114.7501
2.9157
5
A
157.2644
2.9715
6
A
219.0628
0.1725
7
A
227.8172
1.0159
8
A
259.4798
0.3179
9
A
281.8864
2.5232
10
A
295.0248
0.5419
11
A
332.6780
4.0273
12
A
381.4592
6.0607
13
A
431.3508
1.6857
14
A
502.3738
0.4585
15
A
550.3588
11.1432
16
A
560.0390
2.6673
17
A
583.3120
5.5084
18
A
643.1756
4.3278
19
A
694.1105
41.4723
20
A
754.4634
8.1444
21
A
805.1830
24.9578
22
A
827.1393
181.7733
23
A
887.6210
31.0165
24
A
914.8491
15.1984
25
A
938.4709
35.3830
26
A
946.5526
1.8030
27
A
974.3960
0.4770
28
A
1006.7784
4.1437
29
A
1020.6945
7.0619
30
A
1046.6517
2.9617
31
A
1063.1415
37.1117
32
A
1075.6634
9.8369
33
A
1116.9920
102.3488
34
A
1125.2534
13.8860
35
A
1138.7307
3.9992
36
A
1184.1383
2.8630
37
A
1212.2703
7.2414
38
A
1228.9227
5.5682
39
A
1319.9664
0.9318
40
A
1342.8924
20.9804
41
A
1350.9593
0.5689
42
A
1383.0358
213.3176
43
A
1397.5927
15.0762
44
A
1433.9956
4.8735
45
A
1456.4276
1.9983
46
A
1461.3908
74.6951
47
A
1496.0900
101.7541
48
A
1509.6395
0.0611
49
A
1519.2604
5.6871
50
A
1531.0642
15.0970
51
A
1534.0071
19.5603
52
A
1588.1580
41.7938
53
A
1637.7014
42.5994
54
A
1738.8179
224.8858
55
A
2927.7294
51.6607
56
A
3052.9036
8.1749
57
A
3054.5388
5.3468
58
A
3064.9025
9.4003
59
A
3121.3736
10.1618
60
A
3125.3601
24.2931
61
A
3143.2397
7.3982
62
A
3145.2612
10.0009
63
A
3211.9461
0.0253
64
A
3229.3258
12.2330
65
A
3232.4109
5.3315
66
A
3246.1859
17.1761
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW.