WebMO Job Summary
262282: C7H5O4N o-nitrobenzoic acid 1 (H2O), 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 SCRF=(PCM,Solvent=Water)
Method
B3LYP
Stoichiometry
C
7
H
5
NO
4
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-625.526540308 Hartree
ZPE
0.116820 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-625.399913 Hartree
Enthalpy
-625.398969 Hartree
Free Energy
-625.446518 Hartree
C
v
36.153 cal/mol-K
Entropy
100.075 cal/mol-K
Dipole Moment
6.0726 Debye
Server
class (263227)
CPU time
14505.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-625.526216355
1
-625.526166680
2
-625.523175366
3
-625.522910227
4
-625.526271388
5
-625.526433209
6
-625.526496388
7
-625.526496662
8
-625.526513935
9
-625.526531323
10
-625.526538208
11
-625.526540062
12
-625.526540245
13
-625.526540308
14
-625.526540308
15
-625.526540308
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.20374
0.04015244440
b
1.04923
0.03499854556
c
0.61605
0.02054921608
Partial Charges
Atom
Symbol
Charge
1
C
-0.030996
2
C
-0.720440
3
C
1.297289
4
C
-0.520673
5
C
0.029743
6
C
-0.222903
7
H
0.128583
8
H
0.129748
9
H
0.136300
10
C
0.479811
11
O
-0.398141
12
H
0.330301
13
O
-0.487299
14
N
0.095141
15
O
-0.212101
16
O
-0.183540
17
H
0.149177
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
20.8686
3.2056
2
A
96.6383
1.5406
3
A
108.2898
3.6267
4
A
166.5622
1.3897
5
A
172.7873
4.3617
6
A
262.0663
0.4295
7
A
332.9873
4.8120
8
A
362.3707
3.4250
9
A
413.2365
5.3552
10
A
420.9597
5.7904
11
A
544.4667
41.6382
12
A
577.0176
19.7343
13
A
585.1764
79.8842
14
A
636.5926
63.6305
15
A
682.4118
28.3873
16
A
715.6005
6.0454
17
A
751.1411
119.3887
18
A
781.6425
53.7335
19
A
792.9650
18.8519
20
A
809.1866
20.4077
21
A
869.7101
46.2009
22
A
906.8223
1.2710
23
A
986.5114
5.4050
24
A
1020.0109
1.1633
25
A
1056.0163
17.0792
26
A
1090.9190
76.8697
27
A
1122.5520
158.9705
28
A
1166.6474
16.3587
29
A
1188.7663
17.2834
30
A
1203.9962
235.7137
31
A
1296.1338
11.7696
32
A
1339.4936
35.7270
33
A
1360.5446
296.7562
34
A
1372.3360
413.1140
35
A
1475.1561
25.3121
36
A
1509.2550
89.1534
37
A
1536.8897
512.1190
38
A
1609.6986
30.3810
39
A
1640.5919
13.1293
40
A
1757.4553
677.4203
41
A
3188.2575
0.9702
42
A
3197.9935
3.1105
43
A
3205.2787
5.8955
44
A
3221.2712
2.5209
45
A
3722.8529
163.1072
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI