WebMO Job Summary
261973: 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
-550.236052214 Hartree
ZPE
0.111743 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-550.115436 Hartree
Enthalpy
-550.114492 Hartree
Free Energy
-550.159327 Hartree
C
v
32.584 cal/mol-K
Entropy
94.365 cal/mol-K
Dipole Moment
4.8690 Debye
Server
class (262918)
CPU time
11766 sec
Geometry Sequence Energies
Step
Energy (au)
0
-550.169317693
1
-550.214728436
2
-550.194941602
3
-550.211780969
4
-550.222169831
5
-550.230874596
6
-550.231642779
7
-550.234059805
8
-550.218174898
9
-550.235692239
10
-550.235825831
11
-550.236021568
12
-550.236048612
13
-550.236051894
14
-550.236052214
15
-550.236052214
16
-550.236052214
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.40703
0.04693346889
b
1.21798
0.04062743967
c
0.66839
0.02229509056
Partial Charges
Atom
Symbol
Charge
1
C
-0.054342
2
C
-0.192518
3
C
-0.044561
4
C
-0.511101
5
C
1.312838
6
C
-0.585836
7
N
-0.014882
8
O
-0.158223
9
O
-0.131203
10
C
0.148762
11
O
-0.372529
12
H
0.122854
13
H
0.133619
14
H
0.104828
15
H
0.104751
16
H
0.137543
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
46.1424
3.2690
2
A
98.3418
3.9100
3
A
122.4582
1.9183
4
A
194.8409
3.6532
5
A
261.8783
2.7240
6
A
295.8060
7.8113
7
A
376.8728
2.9708
8
A
401.5055
3.7302
9
A
442.7866
2.6307
10
A
481.8316
2.4803
11
A
572.4209
0.5228
12
A
652.6080
11.1811
13
A
697.3566
7.8031
14
A
710.5014
19.2720
15
A
758.5407
44.7764
16
A
810.6748
17.1482
17
A
832.5128
36.8413
18
A
869.0551
23.3229
19
A
905.9727
3.8483
20
A
985.7751
1.3504
21
A
1009.5972
0.8459
22
A
1021.4076
1.3237
23
A
1060.2982
0.1057
24
A
1097.5576
1.4662
25
A
1157.1858
16.4679
26
A
1188.1776
4.0776
27
A
1204.4973
54.5246
28
A
1295.5906
20.7772
29
A
1343.2020
11.7513
30
A
1369.6833
210.7042
31
A
1426.4388
31.8078
32
A
1479.1644
16.9715
33
A
1506.1315
3.5628
34
A
1570.1400
264.9991
35
A
1610.5901
29.1752
36
A
1639.4783
7.6160
37
A
1761.3945
228.2949
38
A
3005.8203
40.2129
39
A
3177.6613
2.1490
40
A
3191.0883
2.8779
41
A
3199.4108
4.5741
42
A
3217.2115
1.8672
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN