WebMO Job Summary
262285: C7H5O4N p-nitrobenzoic acid (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
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-625.537017341 Hartree
ZPE
0.117011 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-625.410258 Hartree
Enthalpy
-625.409314 Hartree
Free Energy
-625.456843 Hartree
C
v
36.057 cal/mol-K
Entropy
100.034 cal/mol-K
Dipole Moment
4.7246 Debye
Server
class (263230)
CPU time
5569.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-625.536786000
1
-625.536977821
2
-625.537013269
3
-625.537017341
4
-625.537017341
5
-625.537017341
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.00519
0.10024234832
b
0.47330
0.01578758863
c
0.40890
0.01363943585
Partial Charges
Atom
Symbol
Charge
1
C
-0.231945
2
C
0.714812
3
C
-0.196417
4
C
-0.564102
5
C
0.634229
6
C
-0.648274
7
H
0.140651
8
C
0.732277
9
O
-0.436969
10
H
0.345267
11
O
-0.549084
12
H
0.140297
13
H
0.154208
14
N
-0.016667
15
O
-0.185741
16
O
-0.186624
17
H
0.154082
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
37.0430
0.9144
2
A"
55.6210
1.4000
3
A"
82.9764
3.7826
4
A'
160.8641
4.1752
5
A"
247.1333
4.8166
6
A'
276.3858
3.7403
7
A'
295.3652
0.7691
8
A"
416.7575
0.6043
9
A"
454.6200
23.7144
10
A'
482.2130
20.6096
11
A'
505.8654
26.1780
12
A'
544.7967
0.1049
13
A"
573.6178
99.6417
14
A'
642.1068
0.3889
15
A'
669.2940
49.9570
16
A"
688.1778
14.9208
17
A"
736.6287
150.9108
18
A'
781.9332
72.9853
19
A"
806.0984
6.0737
20
A"
844.9018
0.0072
21
A'
869.8925
51.6858
22
A"
898.2325
24.2392
23
A"
998.1765
0.0228
24
A"
1002.8081
0.0151
25
A'
1030.5455
36.3181
26
A'
1103.1082
309.5492
27
A'
1116.3902
42.2357
28
A'
1127.7028
0.1078
29
A'
1182.5668
208.5328
30
A'
1199.7771
168.3868
31
A'
1325.2777
8.7626
32
A'
1347.9730
103.1302
33
A'
1353.5938
788.1745
34
A'
1373.9147
20.0552
35
A'
1433.9576
15.2149
36
A'
1522.2251
0.2210
37
A'
1529.7631
537.8028
38
A'
1632.1696
55.8416
39
A'
1637.5836
6.2856
40
A'
1741.3734
706.2137
41
A'
3210.1183
1.2854
42
A'
3218.2073
0.9599
43
A'
3230.9903
2.5986
44
A'
3231.8919
2.2875
45
A'
3741.1979
188.0075
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
PICNIC: A SNACK IN THE GRASS.