WebMO Job Summary
262424: C7H5O3N 3-nitrobenzaldehyde isomer 2, 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
-550.244890983 Hartree
ZPE
0.111632 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-550.124389 Hartree
Enthalpy
-550.123444 Hartree
Free Energy
-550.168258 Hartree
C
v
32.589 cal/mol-K
Entropy
94.318 cal/mol-K
Dipole Moment
2.2907 Debye
Server
class (263369)
CPU time
4047.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-550.244672857
1
-550.244867515
2
-550.244889503
3
-550.244890983
4
-550.244890983
5
-550.244890983
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.54990
0.08505550863
b
0.68873
0.02297355993
c
0.54227
0.01808818019
Partial Charges
Atom
Symbol
Charge
1
C
0.464073
2
C
-0.140250
3
C
-0.265626
4
C
-0.208742
5
C
0.748505
6
C
-0.648672
7
H
0.147013
8
C
0.145771
9
O
-0.391779
10
H
0.095415
11
H
0.135621
12
H
0.106546
13
H
0.147100
14
N
-0.052714
15
O
-0.140158
16
O
-0.142103
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
48.7336
0.6033
2
A"
96.1669
10.5925
3
A'
162.4977
10.1225
4
A"
182.4789
0.0156
5
A"
235.8403
7.1147
6
A'
280.3443
2.8039
7
A'
365.0421
0.5336
8
A"
431.7296
0.4310
9
A'
432.9319
1.2918
10
A"
491.1096
2.8632
11
A'
545.3269
0.6188
12
A'
661.0957
8.6740
13
A"
674.9196
14.1775
14
A'
720.9837
44.0168
15
A"
756.0245
35.8745
16
A'
830.6837
21.5695
17
A"
831.6236
14.1396
18
A'
916.9968
27.3611
19
A"
930.8561
6.6551
20
A"
971.8413
1.4353
21
A"
1012.9345
0.0229
22
A'
1020.1724
0.9341
23
A"
1032.6957
1.7757
24
A'
1100.9011
28.1557
25
A'
1107.4059
45.1512
26
A'
1186.0435
10.3865
27
A'
1217.8746
56.1081
28
A'
1314.9482
21.2799
29
A'
1354.0528
22.5943
30
A'
1370.3190
286.7697
31
A'
1411.9299
2.8735
32
A'
1468.8436
1.2508
33
A'
1510.8158
15.1075
34
A'
1575.9396
189.9755
35
A'
1619.2760
9.4233
36
A'
1648.8098
92.2698
37
A'
1771.8127
272.2518
38
A'
2904.7368
82.7720
39
A'
3184.0916
2.1331
40
A'
3197.7701
3.4487
41
A'
3201.7524
3.1273
42
A'
3220.5957
3.6309
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES.