WebMO Job Summary
556318: C9H9O4N ethyl meta nitrobenzoate isomer 2, 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
-703.947805361 Hartree
ZPE
0.175037 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-703.760122 Hartree
Enthalpy
-703.759178 Hartree
Free Energy
-703.813650 Hartree
C
v
45.847 cal/mol-K
Entropy
114.647 cal/mol-K
Dipole Moment
2.7504 Debye
Server
batch (569381)
CPU time
2708.7 sec
Geometry Sequence Energies
Step
Energy
0
-703.946193054
1
-703.947701155
2
-703.947796385
3
-703.947805361
4
-703.947805361
5
-703.947805361
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.13221
0.03776646042
b
0.39971
0.01333289045
c
0.29651
0.00989050899
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
33.1946
1.5301
2
A"
52.8196
0.3020
3
A"
72.5602
2.2613
4
A'
81.4083
1.1768
5
A"
99.0736
0.6939
6
A"
169.5230
3.4826
7
A'
197.9088
5.6153
8
A"
204.4767
0.1312
9
A"
269.5589
0.9321
10
A'
297.7659
3.1727
11
A'
325.6495
0.1840
12
A'
363.1756
8.7209
13
A'
406.4533
4.8847
14
A"
436.5270
0.0204
15
A"
481.6744
0.0372
16
A'
488.7494
2.9103
17
A'
559.8258
0.7413
18
A'
668.0435
3.2283
19
A"
676.8398
0.0791
20
A"
730.1293
62.6850
21
A'
738.5066
32.8530
22
A"
777.3047
2.1688
23
A"
818.6742
0.0226
24
A"
839.9256
8.7123
25
A'
849.9451
8.8947
26
A'
891.9507
14.1640
27
A'
931.3598
13.0800
28
A"
958.6986
5.3668
29
A"
977.3963
1.0658
30
A"
1011.7659
0.3885
31
A'
1020.9201
2.3832
32
A'
1048.3721
37.4981
33
A'
1107.7657
65.4666
34
A'
1117.1228
25.8097
35
A'
1146.3804
34.1316
36
A'
1170.1485
128.1054
37
A"
1191.8820
4.3863
38
A'
1196.1366
2.4400
39
A'
1295.5893
351.1578
40
A"
1307.2609
0.7374
41
A'
1328.6332
236.6264
42
A'
1379.3613
23.7110
43
A'
1400.3878
278.7171
44
A'
1417.3044
9.2166
45
A'
1452.0399
7.1236
46
A'
1474.8347
3.9894
47
A"
1516.8666
6.0646
48
A'
1525.0026
12.6815
49
A'
1526.3980
1.7502
50
A'
1545.2976
4.1399
51
A'
1627.8206
88.4001
52
A'
1639.8055
27.0791
53
A'
1679.7983
93.9307
54
A'
1802.0141
222.4772
55
A'
3063.2088
14.1164
56
A'
3077.2450
16.2287
57
A"
3116.3398
4.6563
58
A'
3134.4047
23.8941
59
A"
3144.3777
36.1886
60
A'
3210.5726
7.0317
61
A'
3232.7832
2.4047
62
A'
3253.2270
1.7352
63
A'
3272.0590
5.7765
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM