WebMO Job Summary
556256: C9H9O4N ethyl ortho nitrobenzoate isomer 1, Optimize + Vib Freq - 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
9
NO
4
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-703.918112874 Hartree
ZPE
0.174396 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-703.732747 Hartree
Enthalpy
-703.731803 Hartree
Free Energy
-703.781364 Hartree
C
v
42.053 cal/mol-K
Entropy
104.311 cal/mol-K
Dipole Moment
6.1089 Debye
Server
batch (569319)
CPU time
4060 sec
Geometry Sequence Energies
Step
Energy
0
-703.719919912
1
-703.849650118
2
-703.889366543
3
-703.908372141
4
-703.915943099
5
-703.917300196
6
-703.918078482
7
-703.918110129
8
-703.918112654
9
-703.918112874
10
-703.918112874
11
-703.918112874
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.12281
0.03745291017
b
0.47296
0.01577624745
c
0.33417
0.01114671137
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-115.9215
0.2381
2
A"
-56.4965
0.0004
3
A"
58.2721
0.0019
4
A"
84.2058
1.3413
5
A'
119.5899
1.9209
6
A"
126.2203
0.7907
7
A"
220.4930
1.8338
8
A'
224.2398
1.8024
9
A"
270.3786
1.2139
10
A'
278.0828
0.8211
11
A'
328.0294
3.8722
12
A'
379.7575
6.0231
13
A'
421.7811
4.2012
14
A"
440.2591
0.1354
15
A"
479.8940
0.0320
16
A'
486.8111
1.6597
17
A'
560.5283
0.2850
18
A'
656.9584
1.5311
19
A"
677.8908
0.5179
20
A'
712.7798
9.3444
21
A"
721.1463
61.7373
22
A"
775.9504
0.6524
23
A"
808.7022
10.4288
24
A"
820.4317
1.8503
25
A'
855.6007
38.6482
26
A'
869.9229
14.9829
27
A'
905.4975
8.9068
28
A"
916.5209
0.1477
29
A"
993.4299
1.8761
30
A"
1012.8330
0.0937
31
A'
1045.5786
4.1488
32
A'
1073.0906
56.2246
33
A'
1095.7125
29.3153
34
A'
1129.0070
237.4366
35
A'
1146.6097
10.5041
36
A'
1181.5853
5.6425
37
A"
1192.5671
4.1777
38
A'
1202.6985
13.6558
39
A'
1231.8451
482.6323
40
A'
1303.9503
3.0750
41
A"
1306.6563
0.6695
42
A'
1349.6193
62.6925
43
A'
1377.2645
186.3197
44
A'
1411.8583
4.2074
45
A'
1449.5987
12.5368
46
A'
1479.1345
13.5034
47
A"
1517.5658
5.9025
48
A'
1517.6940
4.5979
49
A'
1526.5728
3.6138
50
A'
1545.7090
4.0096
51
A'
1622.2668
52.5295
52
A'
1647.9638
69.9744
53
A'
1672.8085
74.1894
54
A'
1828.8116
198.2523
55
A'
3060.7483
15.8391
56
A'
3076.9180
14.9747
57
A"
3114.1814
2.6480
58
A'
3132.2563
25.1459
59
A"
3140.7074
41.0651
60
A'
3201.5140
4.1974
61
A'
3217.5562
14.5388
62
A'
3268.9484
5.1300
63
A'
3275.6291
1.6048
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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