WebMO Job Summary
556257: C9H9O4N ethyl meta 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
-703.947100899 Hartree
ZPE
0.174983 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-703.759454 Hartree
Enthalpy
-703.758510 Hartree
Free Energy
-703.813047 Hartree
C
v
45.865 cal/mol-K
Entropy
114.782 cal/mol-K
Dipole Moment
6.1026 Debye
Server
batch (569320)
CPU time
3239.3 sec
Geometry Sequence Energies
Step
Energy
0
-703.862155484
1
-703.917581101
2
-703.938900919
3
-703.945923491
4
-703.946968806
5
-703.947095798
6
-703.947100899
7
-703.947100899
8
-703.947100899
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.81645
0.06059025007
b
0.31963
0.01066170917
c
0.27273
0.00909729357
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
28.1983
0.0002
2
A"
51.2675
0.2411
3
A"
70.0833
0.5712
4
A'
91.4968
0.2568
5
A"
103.6376
0.6132
6
A"
170.6222
4.1012
7
A'
183.1431
1.9486
8
A"
201.3907
0.1841
9
A"
269.7268
0.9948
10
A'
296.5808
9.5083
11
A'
307.7941
1.1556
12
A'
386.8994
9.8000
13
A'
400.9792
1.2477
14
A"
436.5429
0.0225
15
A"
484.2422
0.0277
16
A'
502.7346
4.0867
17
A'
554.5583
0.7042
18
A'
667.2035
2.0475
19
A"
677.1226
0.0854
20
A"
729.2234
63.8605
21
A'
730.2851
35.3923
22
A"
776.6319
1.7545
23
A"
818.4173
0.0020
24
A"
836.0296
7.5193
25
A'
849.1291
24.7754
26
A'
886.2493
11.9407
27
A'
934.9276
0.8457
28
A"
964.0128
0.6904
29
A"
977.5307
6.5133
30
A"
1004.9289
0.2525
31
A'
1020.6400
1.2861
32
A'
1053.0070
53.5853
33
A'
1107.5055
21.8252
34
A'
1118.2859
7.6326
35
A'
1145.7488
39.7191
36
A'
1169.0455
217.7002
37
A"
1192.0130
4.3700
38
A'
1199.5861
1.4189
39
A'
1298.1717
500.1345
40
A"
1307.4768
0.7189
41
A'
1316.5999
129.6024
42
A'
1378.2630
2.7858
43
A'
1400.0859
251.8944
44
A'
1416.5800
5.0496
45
A'
1451.5241
9.9858
46
A'
1479.1784
26.7590
47
A"
1517.0034
6.0703
48
A'
1523.6269
0.8174
49
A'
1526.5764
2.5337
50
A'
1545.5466
4.9710
51
A'
1627.8453
115.6584
52
A'
1641.7721
13.5774
53
A'
1679.4665
77.8533
54
A'
1805.7725
205.2766
55
A'
3062.1830
15.4000
56
A'
3077.3055
15.0286
57
A"
3115.6183
3.2162
58
A'
3133.8252
23.8030
59
A"
3142.6491
38.6479
60
A'
3209.6513
7.6716
61
A'
3239.4623
1.7409
62
A'
3252.9091
1.9593
63
A'
3262.2329
9.3493
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST"