WebMO Job Summary
556258: C9H9O4N ethyl para nitrobenzoate, 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
-703.947121127 Hartree
ZPE
0.174997 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-703.759462 Hartree
Enthalpy
-703.758518 Hartree
Free Energy
-703.813065 Hartree
C
v
45.857 cal/mol-K
Entropy
114.805 cal/mol-K
Dipole Moment
4.6821 Debye
Server
batch (569321)
CPU time
3440.9 sec
Geometry Sequence Energies
Step
Energy
0
-703.862421898
1
-703.917665134
2
-703.938712701
3
-703.945897204
4
-703.946980561
5
-703.947115653
6
-703.947121127
7
-703.947121127
8
-703.947121127
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.09145
0.06976326269
b
0.28681
0.00956695181
c
0.25302
0.00843983874
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
32.6049
0.0226
2
A"
59.1332
0.3545
3
A"
67.8007
0.4300
4
A"
78.6592
1.6700
5
A'
89.5967
0.1430
6
A"
134.8843
5.7347
7
A'
206.0581
5.5920
8
A"
250.6093
0.3543
9
A'
270.1738
2.8346
10
A"
283.5970
0.3554
11
A'
297.6351
3.0491
12
A'
372.2489
11.1380
13
A"
421.6783
0.0000
14
A"
472.6744
0.0070
15
A'
474.6144
3.2855
16
A'
513.3041
7.7858
17
A'
546.8261
1.1802
18
A'
642.1810
0.4189
19
A"
679.5069
0.8061
20
A'
724.0031
1.5784
21
A"
728.0281
59.4004
22
A"
787.6929
1.4670
23
A"
818.8915
0.0586
24
A'
850.0323
56.8439
25
A"
863.6792
0.1945
26
A'
880.5324
5.4145
27
A"
897.7854
21.0998
28
A'
899.6056
10.8438
29
A"
993.7180
0.1979
30
A"
1007.1968
0.0486
31
A'
1035.0725
9.1780
32
A'
1048.9813
41.6919
33
A'
1129.0185
40.8540
34
A'
1131.4494
31.7268
35
A'
1142.8745
74.4115
36
A'
1156.2725
74.2260
37
A"
1191.9612
4.4219
38
A'
1204.1391
16.4250
39
A'
1306.8915
713.1095
40
A"
1307.5721
0.7558
41
A'
1328.3244
7.8072
42
A'
1378.5799
22.7811
43
A'
1399.1165
253.8011
44
A'
1416.9298
4.4974
45
A'
1449.8626
19.7830
46
A'
1452.0248
5.3895
47
A"
1517.0610
6.1160
48
A'
1526.4913
2.5261
49
A'
1535.3451
1.3313
50
A'
1545.4418
4.1436
51
A'
1619.5432
106.9289
52
A'
1658.1313
1.9532
53
A'
1671.2260
104.0702
54
A'
1802.4374
208.4348
55
A'
3062.6243
14.9858
56
A'
3076.9942
15.4136
57
A"
3115.5990
3.7953
58
A'
3134.2054
23.7523
59
A"
3143.1392
37.6441
60
A'
3232.8009
0.6964
61
A'
3239.0161
0.9238
62
A'
3255.1704
0.6258
63
A'
3255.6408
1.0578
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.