WebMO Job Summary
635949: Twisted - T1, Import - 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
7
NO
3
(3)
Symmetry
C1
Basis
6-31G(d)
UB3LYP Energy
-627.391065083 Hartree
ZPE
0.142474 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-627.237177 Hartree
Enthalpy
-627.236233 Hartree
Free Energy
-627.289245 Hartree
C
v
41.919 cal/mol-K
Entropy
111.573 cal/mol-K
Dipole Moment
4.0183 Debye
Server
(0)
CPU time
8587.2 sec
Geometry Sequence Energies
Step
Energy
0
-627.341580420
1
-627.375246400
2
-627.385477810
3
-627.388175615
4
-627.388492859
5
-627.390851146
6
-627.391052658
7
-627.391053106
8
-627.391053349
9
-627.391064624
10
-627.391064762
11
-627.391064830
12
-627.391064871
13
-627.391064923
14
-627.391064955
15
-627.391064978
16
-627.391064993
17
-627.391065013
18
-627.391065036
19
-627.391065063
20
-627.391065083
21
-627.391065083
22
-627.391065083
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.25933
0.04200672720
b
0.50980
0.01700509757
c
0.37147
0.01239090544
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
17.6501
0.1559
2
A
51.3024
3.2441
3
A
70.7065
2.4146
4
A
109.9838
3.2057
5
A
150.3386
2.6756
6
A
215.2045
1.3516
7
A
238.3885
3.4073
8
A
272.2289
2.6004
9
A
339.0324
0.3043
10
A
360.3902
6.1046
11
A
392.9239
0.8959
12
A
448.0881
1.1236
13
A
499.5321
5.2980
14
A
532.9414
6.6411
15
A
582.1360
3.0732
16
A
620.1596
16.7356
17
A
670.9293
9.1257
18
A
687.7234
15.3279
19
A
723.3543
1.7118
20
A
750.3867
17.2472
21
A
765.4668
35.8217
22
A
785.6280
20.3822
23
A
832.3230
13.9442
24
A
874.3896
24.7044
25
A
883.1686
0.7330
26
A
973.6597
0.0871
27
A
979.2981
1.7518
28
A
996.7790
0.3329
29
A
1065.0226
4.2197
30
A
1071.0831
10.8339
31
A
1091.1495
26.5297
32
A
1144.2191
51.9098
33
A
1165.7936
35.1110
34
A
1190.8876
1.7180
35
A
1228.2661
12.4120
36
A
1293.2070
25.7908
37
A
1299.9312
3.3615
38
A
1347.8458
127.5988
39
A
1371.3042
197.2091
40
A
1406.6770
40.3544
41
A
1444.5978
11.2522
42
A
1473.7339
5.7458
43
A
1498.4123
13.6396
44
A
1576.6141
31.9394
45
A
1584.7852
62.3462
46
A
1612.3075
115.7217
47
A
1634.5542
69.5522
48
A
2971.2630
72.8318
49
A
3142.7215
8.4009
50
A
3197.3488
2.3104
51
A
3210.1044
2.2712
52
A
3213.6156
33.7345
53
A
3221.2504
11.5586
54
A
3258.0432
2.6141
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA