WebMO Job Summary
262239: C7H5O4N m-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
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-625.526035513 Hartree
ZPE
0.117421 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-625.398921 Hartree
Enthalpy
-625.397977 Hartree
Free Energy
-625.445125 Hartree
C
v
35.967 cal/mol-K
Entropy
99.231 cal/mol-K
Dipole Moment
2.8108 Debye
Server
class (263184)
CPU time
6935.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-625.431860636
1
-625.490429543
2
-625.519296462
3
-625.524845913
4
-625.525907985
5
-625.526031383
6
-625.526035513
7
-625.526035513
8
-625.526035513
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.89569
0.06323341196
b
0.60294
0.02011191356
c
0.45745
0.01525888953
Partial Charges
Atom
Symbol
Charge
1
C
-0.040955
2
C
0.766748
3
C
-0.579075
4
C
0.345564
5
C
-0.457399
6
C
-0.306827
7
H
0.105216
8
H
0.138250
9
C
0.667444
10
O
-0.426897
11
H
0.316781
12
O
-0.497050
13
H
0.170024
14
N
-0.073408
15
O
-0.142467
16
O
-0.131866
17
H
0.145917
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
45.2203
0.1297
2
A"
53.5052
3.4526
3
A'
145.9829
3.3984
4
A"
147.7334
0.0345
5
A"
187.2047
1.6549
6
A'
279.9856
1.0707
7
A'
348.7406
2.0257
8
A'
397.9624
2.4442
9
A"
426.9435
5.4889
10
A"
461.2625
5.0839
11
A'
491.0370
11.3565
12
A'
558.4254
0.4174
13
A"
587.0875
78.0194
14
A'
643.9181
45.3925
15
A"
675.6759
0.0131
16
A'
689.6114
21.7752
17
A"
740.9227
95.2420
18
A"
796.0737
11.3081
19
A'
800.4219
16.9830
20
A"
838.3627
4.7338
21
A'
905.7450
19.8993
22
A"
959.1560
6.2141
23
A"
974.8532
0.2909
24
A"
1014.4339
0.1513
25
A'
1021.7870
0.9424
26
A'
1086.0267
91.7740
27
A'
1107.6621
39.8915
28
A'
1133.0134
96.8359
29
A'
1188.6338
7.5475
30
A'
1204.2866
168.0897
31
A'
1312.1055
5.4497
32
A'
1352.3261
5.3414
33
A'
1367.6292
283.3113
34
A'
1377.5821
129.6848
35
A'
1461.6293
2.1808
36
A'
1513.6492
24.4765
37
A'
1576.5129
205.8397
38
A'
1618.5132
3.6837
39
A'
1653.1022
60.8575
40
A'
1785.6801
373.6689
41
A'
3187.2318
3.1212
42
A'
3204.2794
2.3542
43
A'
3221.8397
3.3409
44
A'
3238.1567
10.0872
45
A'
3759.9921
115.4625
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS