WebMO Job Summary
635946: Z - Anti 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
-627.462661469 Hartree
ZPE
0.146374 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-627.305372 Hartree
Enthalpy
-627.304427 Hartree
Free Energy
-627.354594 Hartree
C
v
40.408 cal/mol-K
Entropy
105.585 cal/mol-K
Dipole Moment
4.8480 Debye
Server
(0)
CPU time
3035.1 sec
Geometry Sequence Energies
Step
Energy
0
-627.373364418
1
-627.424681538
2
-627.401477677
3
-627.448434766
4
-627.451876200
5
-627.445691649
6
-627.459324097
7
-627.456920655
8
-627.461319829
9
-627.462198474
10
-627.461896584
11
-627.462531143
12
-627.462657593
13
-627.462659975
14
-627.462661469
15
-627.462661469
16
-627.462661469
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.16176
0.03875214232
b
0.59591
0.01987741800
c
0.42127
0.01405205464
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
30.4959
1.4589
2
A
59.8911
2.8669
3
A
86.9833
1.7619
4
A
135.8815
2.0310
5
A
176.3410
5.7479
6
A
207.6823
0.5640
7
A
254.1611
2.5692
8
A
289.5333
3.8716
9
A
357.5441
6.4690
10
A
405.6762
2.4525
11
A
423.2164
1.5845
12
A
455.4786
1.5857
13
A
517.2300
3.8163
14
A
557.6996
4.4405
15
A
570.2839
4.8632
16
A
677.7240
0.3267
17
A
681.0812
8.8958
18
A
720.3425
23.7085
19
A
761.5074
12.1077
20
A
791.6150
9.7623
21
A
807.6714
19.7788
22
A
826.9550
22.6766
23
A
869.9119
32.2403
24
A
914.7800
3.5861
25
A
984.5205
2.9953
26
A
1008.0403
1.3200
27
A
1010.6555
2.2315
28
A
1030.3729
2.1397
29
A
1071.2535
4.1091
30
A
1091.2234
24.1573
31
A
1100.8480
21.3207
32
A
1173.7257
14.7009
33
A
1195.6585
11.8199
34
A
1204.5315
18.4909
35
A
1255.4346
21.0645
36
A
1317.3661
1.0256
37
A
1357.5133
27.8997
38
A
1388.8992
220.7480
39
A
1403.1623
27.7659
40
A
1453.5707
13.0879
41
A
1484.4393
5.5450
42
A
1519.9292
3.1390
43
A
1611.9767
63.0192
44
A
1631.4493
142.7702
45
A
1667.2740
73.4444
46
A
1676.5192
5.3768
47
A
1783.2505
279.8675
48
A
2949.4193
68.1962
49
A
3191.6481
2.0187
50
A
3202.1965
1.5628
51
A
3209.3193
3.6607
52
A
3216.7375
8.5286
53
A
3224.6474
6.5211
54
A
3255.2741
2.5528
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89)