WebMO Job Summary
635941: E - Syn Anti - C1, Import - 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
7
NO
3
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-627.461249902 Hartree
ZPE
0.145859 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-627.304157 Hartree
Enthalpy
-627.303213 Hartree
Free Energy
-627.354182 Hartree
C
v
40.757 cal/mol-K
Entropy
107.274 cal/mol-K
Dipole Moment
7.0239 Debye
Server
(0)
CPU time
4367.5 sec
Geometry Sequence Energies
Step
Energy
0
-627.454387524
1
-627.454223069
2
-627.456831217
3
-627.457676354
4
-627.460308773
5
-627.460951634
6
-627.459929461
7
-627.461235183
8
-627.461247104
9
-627.461249348
10
-627.461249694
11
-627.461249770
12
-627.461249870
13
-627.461249902
14
-627.461249902
15
-627.461249902
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.28518
0.04286899039
b
0.54358
0.01813187709
c
0.40339
0.01345564204
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
36.6679
0.7068
2
A
48.4002
1.0121
3
A
90.0121
0.8574
4
A
122.4396
3.3641
5
A
143.7030
1.3705
6
A
186.8405
4.9191
7
A
219.5269
10.5609
8
A
285.1575
3.2285
9
A
298.8997
0.3908
10
A
350.5836
1.5909
11
A
405.3454
0.1939
12
A
441.1598
3.0160
13
A
499.4724
4.3850
14
A
570.4293
0.5238
15
A
602.5556
15.8772
16
A
627.0817
1.4580
17
A
678.8134
6.2167
18
A
718.5670
8.5838
19
A
757.0582
40.6816
20
A
799.4660
10.2265
21
A
836.5043
14.8776
22
A
853.6605
9.1281
23
A
886.8670
9.3993
24
A
903.6486
0.3507
25
A
968.4213
1.3671
26
A
998.7988
1.8427
27
A
1006.9392
21.9642
28
A
1031.6351
5.1549
29
A
1073.8837
1.3858
30
A
1107.4064
25.7360
31
A
1144.3742
127.9899
32
A
1174.3646
9.7687
33
A
1199.5313
0.0837
34
A
1234.7348
3.1858
35
A
1271.3247
6.5258
36
A
1315.5983
6.4461
37
A
1352.8162
16.8689
38
A
1374.3914
5.3184
39
A
1408.2913
175.1987
40
A
1441.1895
1.1524
41
A
1485.7464
2.7330
42
A
1529.8332
5.5369
43
A
1621.0306
36.1983
44
A
1639.1788
143.1868
45
A
1663.4395
53.1877
46
A
1698.8316
48.3714
47
A
1795.9234
330.4582
48
A
2895.6986
125.9981
49
A
3143.4764
9.2981
50
A
3194.4602
2.8952
51
A
3207.9924
7.1399
52
A
3220.5641
12.5721
53
A
3220.9044
2.2841
54
A
3240.9127
1.4461
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION.