WebMO Job Summary
262243: C7H5O4N o-nitrobenzoic acid 1, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
7
H
5
NO
4
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-625.513506144 Hartree
ZPE
0.117149 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-625.386591 Hartree
Enthalpy
-625.385647 Hartree
Free Energy
-625.432785 Hartree
C
v
36.107 cal/mol-K
Entropy
99.210 cal/mol-K
Dipole Moment
4.2682 Debye
Server
class (263188)
CPU time
16951.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-625.354878589
1
-625.429288288
2
-625.471433705
3
-625.498611270
4
-625.501421945
5
-625.489083338
6
-625.507584280
7
-625.504412745
8
-625.506638027
9
-625.511806703
10
-625.512857225
11
-625.513092345
12
-625.513190970
13
-625.513431740
14
-625.513359547
15
-625.513502325
16
-625.513505720
17
-625.513506144
18
-625.513506144
19
-625.513506144
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.19296
0.03979286230
b
1.06147
0.03540682801
c
0.61379
0.02047383060
Partial Charges
Atom
Symbol
Charge
1
C
0.022257
2
C
-0.777475
3
C
1.334816
4
C
-0.562671
5
C
0.019447
6
C
-0.204310
7
H
0.102846
8
H
0.102844
9
H
0.122346
10
C
0.469841
11
O
-0.399629
12
H
0.305413
13
O
-0.439481
14
N
0.081359
15
O
-0.166395
16
O
-0.144305
17
H
0.133097
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
30.2308
1.6490
2
A
95.0970
1.1241
3
A
112.7183
1.5459
4
A
167.6940
0.5484
5
A
179.6948
3.2585
6
A
259.5472
0.1320
7
A
331.5647
1.2129
8
A
365.6296
1.8907
9
A
411.7195
3.4549
10
A
419.5786
4.7000
11
A
544.1707
24.6752
12
A
579.8775
13.3385
13
A
588.8459
39.2412
14
A
639.2745
37.3118
15
A
683.9775
20.8948
16
A
711.4558
0.5386
17
A
749.0459
79.6231
18
A
783.8723
26.2430
19
A
799.5683
9.9847
20
A
807.4790
13.6562
21
A
870.4124
26.9465
22
A
906.7230
0.2503
23
A
980.9321
2.4817
24
A
1007.0515
0.7647
25
A
1056.8707
10.7396
26
A
1093.5573
28.9032
27
A
1126.2662
103.0844
28
A
1166.3650
5.1937
29
A
1189.5278
5.7441
30
A
1209.1117
153.1464
31
A
1297.2311
1.0275
32
A
1339.0560
7.5806
33
A
1369.0406
52.0492
34
A
1384.7289
264.0267
35
A
1478.7666
11.3733
36
A
1514.9455
1.8225
37
A
1578.3182
270.3855
38
A
1614.8848
24.9090
39
A
1645.3847
9.6108
40
A
1797.7495
353.5638
41
A
3178.8542
1.5891
42
A
3191.5555
3.7436
43
A
3200.6629
2.8653
44
A
3214.0575
1.6524
45
A
3749.3178
104.5176
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES