WebMO Job Summary
238674: C7H6O2N(-1) 4-nitrobenzyl anion C2v (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
6
NO
2
(1-)
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-475.729039151 Hartree
ZPE
0.115977 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-475.604904 Hartree
Enthalpy
-475.603960 Hartree
Free Energy
-475.645721 Hartree
C
v
31.598 cal/mol-K
Entropy
87.894 cal/mol-K
Dipole Moment
8.1844 Debye
Server
class (239578)
CPU time
2803.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-475.728195840
1
-475.728850222
2
-475.729029772
3
-475.729038165
4
-475.729039151
5
-475.729039151
6
-475.729039151
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.83090
0.12778506923
b
0.85022
0.02836028650
c
0.69580
0.02320938974
Partial Charges
Atom
Symbol
Charge
1
C
-0.601571
2
C
-0.198564
3
C
0.582173
4
C
-0.198564
5
C
-0.601571
6
C
0.715406
7
C
-0.434783
8
H
0.099306
9
H
0.099306
10
H
0.089246
11
H
0.119706
12
N
-0.075983
13
O
-0.401529
14
O
-0.401529
15
H
0.119706
16
H
0.089246
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
B1
83.5963
5.8182
2
A2
86.2973
0.0000
3
B2
217.6882
5.2603
4
B1
242.4815
3.2879
5
A1
370.4058
3.1821
6
B2
370.5733
0.5402
7
A2
425.8991
0.0000
8
B1
431.6325
42.0169
9
B2
543.3391
15.8155
10
A1
630.0943
121.3312
11
B2
633.7469
0.8820
12
A2
645.4540
0.0000
13
B1
684.3458
56.0645
14
B1
737.0303
1.0319
15
B1
771.2698
40.5295
16
A1
781.2707
230.3532
17
A2
799.3239
0.0000
18
A1
811.4409
103.5702
19
B1
831.3241
125.4569
20
B2
966.6190
5.2193
21
B1
980.5017
0.4655
22
A1
981.0292
58.9018
23
A2
982.9081
0.0000
24
A1
1110.2203
671.6243
25
B2
1135.9056
22.8228
26
A1
1177.4530
1419.8356
27
B2
1265.9262
371.5590
28
B2
1322.0109
49.8184
29
A1
1348.4495
4037.5127
30
B2
1357.2490
141.9056
31
A1
1370.8523
227.6151
32
A1
1477.5111
209.6473
33
B2
1491.5405
60.4198
34
B2
1554.5759
8.0778
35
A1
1581.4903
8.1485
36
A1
1645.6875
329.5080
37
A1
3130.5128
8.0217
38
B2
3152.7870
33.1500
39
A1
3154.9527
15.4593
40
B2
3203.8216
12.7580
41
A1
3204.8525
7.2658
42
B2
3213.9897
25.2050
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON.