WebMO Job Summary
635947: Z - Anti Syn - 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
-627.460042427 Hartree
ZPE
0.146277 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-627.302746 Hartree
Enthalpy
-627.301802 Hartree
Free Energy
-627.352462 Hartree
C
v
40.431 cal/mol-K
Entropy
106.623 cal/mol-K
Dipole Moment
3.0455 Debye
Server
(0)
CPU time
3482.3 sec
Geometry Sequence Energies
Step
Energy
0
-627.319759298
1
-627.403558933
2
-627.436250969
3
-627.445512997
4
-627.454377451
5
-627.437452466
6
-627.457044272
7
-627.457342503
8
-627.449178715
9
-627.457759865
10
-627.459128401
11
-627.459521191
12
-627.459735781
13
-627.459900155
14
-627.459983743
15
-627.460024607
16
-627.460033219
17
-627.460041402
18
-627.460042107
19
-627.460042336
20
-627.460042427
21
-627.460042427
22
-627.460042427
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.14669
0.03824946123
b
0.68670
0.02290584642
c
0.46063
0.01536496292
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
21.6875
2.6167
2
A
65.0730
2.1784
3
A
90.5676
5.6595
4
A
100.3965
5.4998
5
A
166.5873
1.2354
6
A
214.5030
0.6683
7
A
230.9081
2.3011
8
A
273.2902
7.8791
9
A
367.8439
2.5566
10
A
397.2553
4.0153
11
A
421.7057
3.1156
12
A
456.6428
4.7183
13
A
516.8458
7.4912
14
A
561.5749
2.0546
15
A
587.9752
6.7852
16
A
674.7380
3.8967
17
A
699.7005
16.4580
18
A
738.0620
17.7997
19
A
778.9194
11.4309
20
A
783.2945
16.6407
21
A
801.0491
9.7422
22
A
867.1867
37.6504
23
A
878.0062
14.1237
24
A
919.0415
23.5409
25
A
952.1850
47.9767
26
A
974.8908
3.4486
27
A
1000.6190
1.1799
28
A
1008.4725
2.4093
29
A
1034.1686
4.0316
30
A
1075.0491
0.5306
31
A
1097.6332
11.0310
32
A
1175.2875
17.0078
33
A
1196.0928
6.5629
34
A
1210.3143
7.6164
35
A
1273.3022
14.5518
36
A
1335.5908
8.1272
37
A
1362.8325
26.5547
38
A
1389.6237
234.1002
39
A
1443.4037
15.1840
40
A
1466.7462
16.8174
41
A
1484.9741
12.5992
42
A
1522.5537
6.0253
43
A
1610.6037
62.9735
44
A
1629.6385
202.3904
45
A
1662.6698
138.8131
46
A
1668.3483
15.6103
47
A
1793.0753
82.3029
48
A
2919.7827
209.3771
49
A
3170.1594
10.8364
50
A
3198.8885
5.5616
51
A
3202.7226
3.0832
52
A
3217.9036
13.8024
53
A
3254.7559
1.5453
54
A
3262.9947
1.1979
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY.