WebMO Job Summary
635943: E - Anti Anti - C1 - T1 SPE, 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
(3)
Symmetry
C1
Basis
6-31G(d)
UB3LYP Energy
-627.381427234 Hartree
ZPE
0.142446 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-627.227180 Hartree
Enthalpy
-627.226236 Hartree
Free Energy
-627.279164 Hartree
C
v
42.630 cal/mol-K
Entropy
111.396 cal/mol-K
Dipole Moment
5.0752 Debye
Server
(0)
CPU time
6940.1 sec
Geometry Sequence Energies
Step
Energy
0
-627.334416473
1
-627.365949131
2
-627.377651864
3
-627.379912586
4
-627.373457401
5
-627.380042581
6
-627.380777270
7
-627.381309417
8
-627.381384539
9
-627.381405112
10
-627.381411687
11
-627.381423700
12
-627.381426785
13
-627.381427167
14
-627.381427234
15
-627.381427234
16
-627.381427234
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.19561
0.03988125679
b
0.51132
0.01705579932
c
0.35950
0.01199162922
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
44.9208
0.2144
2
A
59.2489
4.9955
3
A
92.7416
3.6611
4
A
106.6344
2.3435
5
A
137.1119
1.6021
6
A
162.4787
1.3691
7
A
204.6776
3.8900
8
A
240.1468
3.3462
9
A
286.5003
8.7919
10
A
306.6323
0.3678
11
A
355.3026
2.1864
12
A
396.4000
3.9344
13
A
465.6489
2.4353
14
A
516.5294
2.9710
15
A
537.4746
2.3742
16
A
597.2384
11.8272
17
A
607.3269
10.0006
18
A
624.0269
0.1004
19
A
714.2262
0.0962
20
A
765.4135
53.1489
21
A
770.7147
4.3758
22
A
856.4634
0.6894
23
A
861.2764
0.5187
24
A
880.1560
0.5972
25
A
958.3209
0.6999
26
A
987.8583
1.9198
27
A
1000.2150
33.7261
28
A
1015.6984
11.2701
29
A
1034.1015
8.6705
30
A
1067.4883
6.7718
31
A
1103.3246
26.8169
32
A
1133.1184
110.6788
33
A
1162.4686
81.1601
34
A
1196.6940
2.5823
35
A
1229.2873
0.3158
36
A
1271.4523
3.7952
37
A
1320.6037
19.1888
38
A
1350.3276
0.9241
39
A
1364.2358
1.3357
40
A
1439.2811
1.2807
41
A
1459.3515
101.9457
42
A
1487.0931
14.5314
43
A
1516.9415
4.8482
44
A
1597.1987
1.7447
45
A
1636.1796
23.7543
46
A
1667.8299
47.7536
47
A
1784.0349
376.0417
48
A
2909.0943
107.4330
49
A
3170.3813
2.8207
50
A
3198.3103
3.9713
51
A
3203.2789
1.1207
52
A
3214.5077
8.6672
53
A
3224.8531
9.4058
54
A
3233.7024
1.1797
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN