WebMO Job Summary
384965: C7H5O3N 2-nitrobenzaldehyde Cs, Optimize + Vib Freq - Gaussian
Raw Output
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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
3
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-550.234052344 Hartree
ZPE
0.111445 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-550.115293 Hartree
Enthalpy
-550.114349 Hartree
Free Energy
-550.155242 Hartree
C
v
28.731 cal/mol-K
Entropy
86.068 cal/mol-K
Dipole Moment
4.5783 Debye
Server
class (386548)
CPU time
5170 sec
Geometry Sequence Energies
Step
Energy (au)
0
-550.230508616
1
-550.222025693
2
-550.233922696
3
-550.234034536
4
-550.234051061
5
-550.234052344
6
-550.234052344
7
-550.234052344
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.43686
0.04792849058
b
1.18060
0.03938057708
c
0.64809
0.02161795545
Partial Charges
Atom
Symbol
Charge
1
C
-0.156878
2
C
-0.245108
3
C
-0.013850
4
C
-0.523675
5
C
1.489791
6
C
-0.746125
7
N
0.012895
8
O
-0.184026
9
O
-0.127977
10
C
0.247432
11
O
-0.402623
12
H
0.152096
13
H
0.139363
14
H
0.105188
15
H
0.104864
16
H
0.148636
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
-104.2736
10.9960
2
A"
-13.4479
6.1870
3
A"
112.3974
0.6550
4
A"
220.9952
0.3797
5
A'
247.5396
5.5688
6
A'
286.0295
3.2485
7
A'
367.7200
2.0729
8
A'
420.1011
3.7558
9
A"
438.3961
0.9723
10
A"
485.5338
2.1639
11
A'
555.1227
1.7270
12
A'
650.1507
6.2497
13
A"
687.3510
2.8516
14
A'
708.8703
16.6522
15
A"
747.8969
54.4404
16
A"
811.0125
14.1247
17
A'
822.8145
50.3881
18
A'
873.5472
34.1826
19
A"
911.0912
0.0018
20
A"
997.0013
1.1487
21
A"
1016.0597
0.0161
22
A"
1037.9301
2.0706
23
A'
1066.6171
0.0506
24
A'
1088.4262
8.2348
25
A'
1145.0866
35.0897
26
A'
1189.4222
9.1627
27
A'
1197.9364
52.0451
28
A'
1285.9323
21.8931
29
A'
1338.3296
27.0285
30
A'
1359.7103
199.1367
31
A'
1411.4605
76.5356
32
A'
1474.9110
27.8208
33
A'
1502.3636
2.9980
34
A'
1575.7888
215.4403
35
A'
1608.6746
51.2286
36
A'
1638.1647
0.8616
37
A'
1748.2282
210.1505
38
A'
3092.2562
18.8164
39
A'
3177.3032
2.6765
40
A'
3191.6831
3.7204
41
A'
3200.8514
5.8051
42
A'
3227.8009
4.3180
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Other things may change us, but we start and end with family. -- Anthony Brandt