WebMO Job Summary
556321: C9H9O4N ethyl ortho nitrobenzoate isomer 2, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
9
H
9
NO
4
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-703.935337122 Hartree
ZPE
0.174723 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-703.747900 Hartree
Enthalpy
-703.746956 Hartree
Free Energy
-703.801548 Hartree
C
v
45.975 cal/mol-K
Entropy
114.899 cal/mol-K
Dipole Moment
3.4520 Debye
Server
batch (569384)
CPU time
8721.4 sec
Geometry Sequence Energies
Step
Energy
0
-703.918697342
1
-703.927394686
2
-703.930869611
3
-703.931114979
4
-703.924986340
5
-703.929066597
6
-703.933848783
7
-703.935020441
8
-703.934885568
9
-703.935241020
10
-703.935332105
11
-703.935336558
12
-703.935336951
13
-703.935337025
14
-703.935337075
15
-703.935337105
16
-703.935337122
17
-703.935337122
18
-703.935337122
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.05280
0.03511762794
b
0.55490
0.01850947164
c
0.40920
0.01364944278
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
22.5674
1.8419
2
A
54.4142
0.4738
3
A
68.8623
2.0571
4
A
84.3146
2.4686
5
A
115.3237
0.3338
6
A
144.5412
0.2443
7
A
209.9595
0.4051
8
A
219.1732
5.1391
9
A
263.8966
0.1453
10
A
285.1730
0.9308
11
A
309.2525
3.8821
12
A
362.8498
10.8463
13
A
397.6848
1.0502
14
A
418.4326
5.1370
15
A
425.0577
1.1256
16
A
547.1847
0.3383
17
A
581.5548
3.9538
18
A
661.3205
3.8064
19
A
696.0867
2.8991
20
A
715.6361
19.1192
21
A
746.8294
49.6722
22
A
790.0854
5.3711
23
A
806.4236
12.7591
24
A
819.8866
0.5375
25
A
858.4282
22.9084
26
A
877.3856
15.4445
27
A
892.0129
8.2973
28
A
911.1035
0.0774
29
A
975.3335
1.2325
30
A
1003.7218
1.3544
31
A
1044.5235
24.7118
32
A
1069.9713
13.9035
33
A
1098.2615
42.1588
34
A
1146.8014
27.8981
35
A
1165.1619
98.1616
36
A
1176.2342
6.5821
37
A
1191.5071
5.6003
38
A
1197.7225
3.4248
39
A
1289.0438
178.8155
40
A
1307.8855
7.3600
41
A
1324.3032
298.9269
42
A
1365.9538
5.3119
43
A
1407.1894
249.8634
44
A
1416.8434
15.8425
45
A
1451.2351
5.8184
46
A
1487.8019
11.6274
47
A
1516.1738
5.8274
48
A
1524.9140
2.1526
49
A
1526.7225
0.4660
50
A
1543.5323
4.5684
51
A
1625.9188
74.0720
52
A
1640.4999
132.4450
53
A
1669.5371
43.0938
54
A
1812.1475
226.1871
55
A
3062.9536
15.0333
56
A
3078.0769
16.7879
57
A
3119.3944
3.3131
58
A
3134.0439
24.7310
59
A
3146.6927
31.0279
60
A
3201.9263
2.5849
61
A
3215.9229
9.6583
62
A
3226.8894
5.3048
63
A
3244.3481
1.1850
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE.