WebMO Job Summary
384984: C7H5O3N 2-nitrobenzaldehyde isomer 2, 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
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-550.236052229 Hartree
ZPE
0.111744 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-550.115435 Hartree
Enthalpy
-550.114491 Hartree
Free Energy
-550.159330 Hartree
C
v
32.584 cal/mol-K
Entropy
94.373 cal/mol-K
Dipole Moment
4.8688 Debye
Server
class (386567)
CPU time
4799 sec
Geometry Sequence Energies
Step
Energy (au)
0
-550.236052214
1
-550.236048745
2
-550.236052229
3
-550.236052229
4
-550.236052229
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.40705
0.04693413601
b
1.21795
0.04062643897
c
0.66839
0.02229509056
Partial Charges
Atom
Symbol
Charge
1
C
-0.054256
2
C
-0.192518
3
C
-0.044691
4
C
-0.510956
5
C
1.312734
6
C
-0.585747
7
N
-0.014880
8
O
-0.158258
9
O
-0.131165
10
C
0.148663
11
O
-0.372498
12
H
0.122847
13
H
0.133610
14
H
0.104826
15
H
0.104745
16
H
0.137543
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
45.9816
3.2634
2
A
98.3573
3.9105
3
A
122.4383
1.9204
4
A
194.7920
3.6573
5
A
261.8296
2.7394
6
A
295.7177
7.7980
7
A
376.8835
2.9639
8
A
401.5158
3.7369
9
A
442.7564
2.6293
10
A
481.8240
2.4801
11
A
572.4449
0.5226
12
A
652.5981
11.1820
13
A
697.3588
7.7908
14
A
710.5214
19.2922
15
A
758.5593
44.7691
16
A
810.6645
17.1473
17
A
832.5201
36.8395
18
A
869.0853
23.3280
19
A
906.0043
3.8516
20
A
985.8007
1.3526
21
A
1009.5948
0.8455
22
A
1021.3883
1.3227
23
A
1060.3296
0.1058
24
A
1097.6080
1.4598
25
A
1157.2395
16.4622
26
A
1188.2135
4.0392
27
A
1204.5014
54.5724
28
A
1295.6286
20.7687
29
A
1343.2632
11.7370
30
A
1369.7830
210.6593
31
A
1426.4338
31.8247
32
A
1479.1961
16.9431
33
A
1506.1615
3.5581
34
A
1570.2359
265.0512
35
A
1610.6535
29.2116
36
A
1639.5245
7.6277
37
A
1761.3874
228.2663
38
A
3005.7658
40.2316
39
A
3177.6979
2.1495
40
A
3191.1180
2.8876
41
A
3199.4602
4.5569
42
A
3217.0306
1.8732
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION.