WebMO Job Summary
556277: C9H9O4N ethyl ortho nitrobenzoate isomer 1, 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
-703.933232072 Hartree
ZPE
0.174644 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-703.745847 Hartree
Enthalpy
-703.744902 Hartree
Free Energy
-703.799816 Hartree
C
v
46.040 cal/mol-K
Entropy
115.576 cal/mol-K
Dipole Moment
5.4536 Debye
Server
batch (569340)
CPU time
9448.6 sec
Geometry Sequence Energies
Step
Energy
0
-703.918299339
1
-703.921190843
2
-703.856960316
3
-703.928808296
4
-703.928692489
5
-703.927394075
6
-703.925693030
7
-703.929473857
8
-703.929929019
9
-703.932460505
10
-703.932972814
11
-703.933200797
12
-703.933223795
13
-703.933231259
14
-703.933231841
15
-703.933231973
16
-703.933232033
17
-703.933232068
18
-703.933232072
19
-703.933232072
20
-703.933232072
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.06302
0.03545853045
b
0.50395
0.01680996258
c
0.37151
0.01239223970
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
16.4076
0.7241
2
A
54.2813
0.2672
3
A
74.4465
1.3941
4
A
87.6668
1.4276
5
A
130.7021
0.0778
6
A
143.3334
0.0383
7
A
189.9409
1.2947
8
A
210.8609
1.9852
9
A
256.7116
3.0237
10
A
283.3085
3.1591
11
A
321.0013
1.4221
12
A
351.5849
9.5361
13
A
396.8313
3.8702
14
A
419.9807
3.0180
15
A
421.4309
1.5676
16
A
560.1843
1.3046
17
A
574.9957
3.2839
18
A
658.4844
4.4684
19
A
702.5146
2.0065
20
A
714.2562
11.7988
21
A
742.4528
50.9323
22
A
786.0672
11.1243
23
A
804.4158
13.3260
24
A
819.6273
0.4688
25
A
857.7497
32.3747
26
A
873.0374
10.6973
27
A
894.6259
2.1147
28
A
907.9372
3.9562
29
A
972.2607
2.0977
30
A
1001.8313
1.1110
31
A
1044.5511
20.6974
32
A
1068.8994
1.3114
33
A
1096.8226
82.5550
34
A
1144.5258
32.1628
35
A
1164.4196
128.5728
36
A
1175.3809
1.4693
37
A
1191.9663
4.1400
38
A
1197.9793
2.6281
39
A
1299.9788
128.4733
40
A
1307.2868
88.0191
41
A
1308.7861
299.1571
42
A
1364.5065
18.5993
43
A
1407.1751
203.5673
44
A
1416.3278
11.7469
45
A
1451.3938
8.9737
46
A
1486.9838
2.6411
47
A
1516.5948
6.1462
48
A
1526.0672
5.1051
49
A
1527.3269
4.6590
50
A
1544.7183
4.0035
51
A
1628.8505
75.9701
52
A
1640.3268
135.0235
53
A
1672.8032
44.0189
54
A
1820.9905
209.2265
55
A
3062.2806
16.0863
56
A
3078.8640
14.9351
57
A
3118.6597
1.6833
58
A
3133.6558
24.0917
59
A
3144.4345
35.1024
60
A
3201.0233
2.1455
61
A
3215.5722
11.0953
62
A
3226.4870
6.1937
63
A
3245.1717
1.1277
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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