WebMO Job Summary
262238: C7H5O4N p-nitrobenzoic acid, 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
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-625.525531266 Hartree
ZPE
0.117430 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-625.398396 Hartree
Enthalpy
-625.397452 Hartree
Free Energy
-625.444720 Hartree
C
v
35.948 cal/mol-K
Entropy
99.484 cal/mol-K
Dipole Moment
3.6625 Debye
Server
class (263183)
CPU time
6925.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-625.431573693
1
-625.490074918
2
-625.518852135
3
-625.524337424
4
-625.525403800
5
-625.525526944
6
-625.525531266
7
-625.525531266
8
-625.525531266
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.00557
0.10025502376
b
0.47302
0.01577824883
c
0.40870
0.01363276457
Partial Charges
Atom
Symbol
Charge
1
C
-0.242711
2
C
0.728038
3
C
-0.226385
4
C
-0.502155
5
C
0.556704
6
C
-0.622841
7
H
0.136621
8
C
0.694364
9
O
-0.423612
10
H
0.315056
11
O
-0.490685
12
H
0.126164
13
H
0.145421
14
N
-0.066621
15
O
-0.135841
16
O
-0.137637
17
H
0.146120
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
41.9822
0.5652
2
A"
64.3279
0.5744
3
A"
81.5037
2.2588
4
A'
160.6491
2.2853
5
A"
246.5349
3.2688
6
A'
276.9423
2.2999
7
A'
295.1686
0.3140
8
A"
420.4692
0.3681
9
A"
454.2038
14.0126
10
A'
481.6817
13.2077
11
A'
506.1905
15.2439
12
A'
544.6610
0.0620
13
A"
583.2444
61.2590
14
A'
643.7607
0.2380
15
A'
669.7634
30.7923
16
A"
688.6989
8.4193
17
A"
741.1051
97.0740
18
A'
781.0833
38.1340
19
A"
804.0343
8.3424
20
A"
856.7963
0.0026
21
A'
870.7076
34.1267
22
A"
901.6074
17.7440
23
A"
998.4742
0.0799
24
A"
1007.1683
0.0101
25
A'
1035.3595
18.0173
26
A'
1102.7902
165.4351
27
A'
1117.7153
15.4466
28
A'
1128.3782
0.7069
29
A'
1191.1845
122.2660
30
A'
1205.6788
140.5775
31
A'
1327.0631
4.6229
32
A'
1350.4316
31.6904
33
A'
1366.1814
385.8422
34
A'
1375.7427
14.5112
35
A'
1438.6478
12.7875
36
A'
1525.5023
1.1690
37
A'
1570.5496
230.3638
38
A'
1638.2648
29.7200
39
A'
1641.2909
25.3194
40
A'
1786.2584
356.1055
41
A'
3204.1302
1.5019
42
A'
3210.8847
0.7645
43
A'
3224.8836
2.5091
44
A'
3225.6402
1.9970
45
A'
3758.3653
118.3899
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII