WebMO Job Summary
262283: C7H5O4N m-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
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-625.537811737 Hartree
ZPE
0.117056 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-625.411038 Hartree
Enthalpy
-625.410094 Hartree
Free Energy
-625.457338 Hartree
C
v
36.061 cal/mol-K
Entropy
99.433 cal/mol-K
Dipole Moment
3.5546 Debye
Server
class (263228)
CPU time
5644.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-625.537597587
1
-625.537775163
2
-625.537807847
3
-625.537811737
4
-625.537811737
5
-625.537811737
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.89266
0.06313234204
b
0.60404
0.02014860561
c
0.45790
0.01527389992
Partial Charges
Atom
Symbol
Charge
1
C
-0.024605
2
C
0.716716
3
C
-0.545246
4
C
0.409374
5
C
-0.476948
6
C
-0.334793
7
H
0.129533
8
H
0.143380
9
C
0.709670
10
O
-0.444724
11
H
0.346817
12
O
-0.554727
13
H
0.167396
14
N
-0.019551
15
O
-0.191144
16
O
-0.186182
17
H
0.155033
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
45.2719
0.0375
2
A"
49.4052
6.0498
3
A'
146.8430
6.1208
4
A"
147.9338
0.1669
5
A"
184.7682
2.4488
6
A'
281.5362
1.9055
7
A'
349.2971
3.6822
8
A'
398.7133
3.5952
9
A"
423.9451
8.6963
10
A"
462.0748
8.0069
11
A'
492.1265
20.4062
12
A'
559.1656
0.4961
13
A"
574.9986
127.3985
14
A'
641.1615
75.2355
15
A"
672.2841
2.8026
16
A'
688.9799
38.3081
17
A"
737.1185
145.9214
18
A"
796.0064
9.2935
19
A'
799.7351
31.9157
20
A"
835.2696
5.7743
21
A'
907.9791
31.2262
22
A"
949.6491
8.9198
23
A"
973.3733
0.3111
24
A"
1019.7193
0.0877
25
A'
1020.1578
2.6482
26
A'
1085.7544
188.5585
27
A'
1106.6324
105.5494
28
A'
1127.1846
148.9006
29
A'
1186.5909
14.7849
30
A'
1197.3773
219.4175
31
A'
1312.2417
16.4361
32
A'
1351.8516
82.3716
33
A'
1355.3013
581.8503
34
A'
1373.1694
226.4056
35
A'
1456.2411
18.0068
36
A'
1507.5105
178.1613
37
A'
1539.3923
346.2384
38
A'
1614.5507
2.9702
39
A'
1647.2048
90.9127
40
A'
1741.4680
755.0929
41
A'
3197.4007
2.3073
42
A'
3210.1458
3.2105
43
A'
3227.7682
3.8110
44
A'
3244.0574
13.4409
45
A'
3742.2538
182.9704
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION.